Question 1

What is the IUPAC name of 5-amino-9,9-difluoro-11-methylspiro[2,4,6,14,16-pentazatetracyclo[8.7.0.03,8.012,16]heptadeca-1(10),3,5,7,11-pentaene-15,1'-cyclohexane]-13,17-dione;5-amino-11-methyl-9-methylidenespiro[2,6,14,16-tetrazatetracyclo[8.7.0.03,8.012,16]heptadeca-1(10),3,5,7,11-pentaene-15,1'-cyclohexane]-13,17-dione;5-(cyclopropylmethylamino)-9,9-dideuterio-11-methylspiro[2,6,14,16-tetrazatetracyclo[8.7.0.03,8.012,16]heptadeca-1(10),3,5,7,11-pentaene-15,1'-cyclohexane]-13,17-dione;5-(cyclopropylmethylamino)-11-methyl-9-methylidenespiro[2,6,14,16-tetrazatetracyclo[8.7.0.03,8.012,16]heptadeca-1(10),3,5,7,11-pentaene-15,1'-cyclohexane]-13,17-dione;5-(cyclopropylmethylamino)-11-methylspiro[2,4,6,14,16-pentazatetracyclo[8.7.0.03,8.012,16]heptadeca-1(10),3,5,7,11-pentaene-15,1'-cyclohexane]-13,17-dione;N-(11-methyl-9-methylidene-13,17-dioxospiro[2,6,14,16-tetrazatetracyclo[8.7.0.03,8.012,16]heptadeca-1(10),3,5,7,11-pentaene-15,1'-cyclohexane]-5-yl)cyclopropanecarboxamide?

Accepted Answer

The IUPAC name of 5-amino-9,9-difluoro-11-methylspiro[2,4,6,14,16-pentazatetracyclo[8.7.0.03,8.012,16]heptadeca-1(10),3,5,7,11-pentaene-15,1'-cyclohexane]-13,17-dione;5-amino-11-methyl-9-methylidenespiro[2,6,14,16-tetrazatetracyclo[8.7.0.03,8.012,16]heptadeca-1(10),3,5,7,11-pentaene-15,1'-cyclohexane]-13,17-dione;5-(cyclopropylmethylamino)-9,9-dideuterio-11-methylspiro[2,6,14,16-tetrazatetracyclo[8.7.0.03,8.012,16]heptadeca-1(10),3,5,7,11-pentaene-15,1'-cyclohexane]-13,17-dione;5-(cyclopropylmethylamino)-11-methyl-9-methylidenespiro[2,6,14,16-tetrazatetracyclo[8.7.0.03,8.012,16]heptadeca-1(10),3,5,7,11-pentaene-15,1'-cyclohexane]-13,17-dione;5-(cyclopropylmethylamino)-11-methylspiro[2,4,6,14,16-pentazatetracyclo[8.7.0.03,8.012,16]heptadeca-1(10),3,5,7,11-pentaene-15,1'-cyclohexane]-13,17-dione;N-(11-methyl-9-methylidene-13,17-dioxospiro[2,6,14,16-tetrazatetracyclo[8.7.0.03,8.012,16]heptadeca-1(10),3,5,7,11-pentaene-15,1'-cyclohexane]-5-yl)cyclopropanecarboxamide (CID 163938243) is 5-amino-9,9-difluoro-11-methylspiro[2,4,6,14,16-pentazatetracyclo[8.7.0.03,8.012,16]heptadeca-1(10),3,5,7,11-pentaene-15,1'-cyclohexane]-13,17-dione;5-amino-11-methyl-9-methylidenespiro[2,6,14,16-tetrazatetracyclo[8.7.0.03,8.012,16]heptadeca-1(10),3,5,7,11-pentaene-15,1'-cyclohexane]-13,17-dione;5-(cyclopropylmethylamino)-9,9-dideuterio-11-methylspiro[2,6,14,16-tetrazatetracyclo[8.7.0.03,8.012,16]heptadeca-1(10),3,5,7,11-pentaene-15,1'-cyclohexane]-13,17-dione;5-(cyclopropylmethylamino)-11-methyl-9-methylidenespiro[2,6,14,16-tetrazatetracyclo[8.7.0.03,8.012,16]heptadeca-1(10),3,5,7,11-pentaene-15,1'-cyclohexane]-13,17-dione;5-(cyclopropylmethylamino)-11-methylspiro[2,4,6,14,16-pentazatetracyclo[8.7.0.03,8.012,16]heptadeca-1(10),3,5,7,11-pentaene-15,1'-cyclohexane]-13,17-dione;N-(11-methyl-9-methylidene-13,17-dioxospiro[2,6,14,16-tetrazatetracyclo[8.7.0.03,8.012,16]heptadeca-1(10),3,5,7,11-pentaene-15,1'-cyclohexane]-5-yl)cyclopropanecarboxamide.

Question 2

What is the SMILES notation for 5-amino-9,9-difluoro-11-methylspiro[2,4,6,14,16-pentazatetracyclo[8.7.0.03,8.012,16]heptadeca-1(10),3,5,7,11-pentaene-15,1'-cyclohexane]-13,17-dione;5-amino-11-methyl-9-methylidenespiro[2,6,14,16-tetrazatetracyclo[8.7.0.03,8.012,16]heptadeca-1(10),3,5,7,11-pentaene-15,1'-cyclohexane]-13,17-dione;5-(cyclopropylmethylamino)-9,9-dideuterio-11-methylspiro[2,6,14,16-tetrazatetracyclo[8.7.0.03,8.012,16]heptadeca-1(10),3,5,7,11-pentaene-15,1'-cyclohexane]-13,17-dione;5-(cyclopropylmethylamino)-11-methyl-9-methylidenespiro[2,6,14,16-tetrazatetracyclo[8.7.0.03,8.012,16]heptadeca-1(10),3,5,7,11-pentaene-15,1'-cyclohexane]-13,17-dione;5-(cyclopropylmethylamino)-11-methylspiro[2,4,6,14,16-pentazatetracyclo[8.7.0.03,8.012,16]heptadeca-1(10),3,5,7,11-pentaene-15,1'-cyclohexane]-13,17-dione;N-(11-methyl-9-methylidene-13,17-dioxospiro[2,6,14,16-tetrazatetracyclo[8.7.0.03,8.012,16]heptadeca-1(10),3,5,7,11-pentaene-15,1'-cyclohexane]-5-yl)cyclopropanecarboxamide?

Accepted Answer

The canonical SMILES for 5-amino-9,9-difluoro-11-methylspiro[2,4,6,14,16-pentazatetracyclo[8.7.0.03,8.012,16]heptadeca-1(10),3,5,7,11-pentaene-15,1'-cyclohexane]-13,17-dione;5-amino-11-methyl-9-methylidenespiro[2,6,14,16-tetrazatetracyclo[8.7.0.03,8.012,16]heptadeca-1(10),3,5,7,11-pentaene-15,1'-cyclohexane]-13,17-dione;5-(cyclopropylmethylamino)-9,9-dideuterio-11-methylspiro[2,6,14,16-tetrazatetracyclo[8.7.0.03,8.012,16]heptadeca-1(10),3,5,7,11-pentaene-15,1'-cyclohexane]-13,17-dione;5-(cyclopropylmethylamino)-11-methyl-9-methylidenespiro[2,6,14,16-tetrazatetracyclo[8.7.0.03,8.012,16]heptadeca-1(10),3,5,7,11-pentaene-15,1'-cyclohexane]-13,17-dione;5-(cyclopropylmethylamino)-11-methylspiro[2,4,6,14,16-pentazatetracyclo[8.7.0.03,8.012,16]heptadeca-1(10),3,5,7,11-pentaene-15,1'-cyclohexane]-13,17-dione;N-(11-methyl-9-methylidene-13,17-dioxospiro[2,6,14,16-tetrazatetracyclo[8.7.0.03,8.012,16]heptadeca-1(10),3,5,7,11-pentaene-15,1'-cyclohexane]-5-yl)cyclopropanecarboxamide is C=C1c2cnc(N)cc2Nc2c1c(C)c1n(c2=O)C2(CCCCC2)NC1=O.C=C1c2cnc(NC(=O)C3CC3)cc2Nc2c1c(C)c1n(c2=O)C2(CCCCC2)NC1=O.C=C1c2cnc(NCC3CC3)cc2Nc2c1c(C)c1n(c2=O)C2(CCCCC2)NC1=O.Cc1c2c(c(=O)n3c1C(=O)NC31CCCCC1)Nc1nc(N)ncc1C2(F)F.Cc1c2c(c(=O)n3c1C(=O)NC31CCCCC1)Nc1nc(NCC3CC3)ncc1C2.[2H]C1([2H])c2cnc(NCC3CC3)cc2Nc2c1c(C)c1n(c2=O)C2(CCCCC2)NC1=O.

Question 3

What is the InChIKey of 5-amino-9,9-difluoro-11-methylspiro[2,4,6,14,16-pentazatetracyclo[8.7.0.03,8.012,16]heptadeca-1(10),3,5,7,11-pentaene-15,1'-cyclohexane]-13,17-dione;5-amino-11-methyl-9-methylidenespiro[2,6,14,16-tetrazatetracyclo[8.7.0.03,8.012,16]heptadeca-1(10),3,5,7,11-pentaene-15,1'-cyclohexane]-13,17-dione;5-(cyclopropylmethylamino)-9,9-dideuterio-11-methylspiro[2,6,14,16-tetrazatetracyclo[8.7.0.03,8.012,16]heptadeca-1(10),3,5,7,11-pentaene-15,1'-cyclohexane]-13,17-dione;5-(cyclopropylmethylamino)-11-methyl-9-methylidenespiro[2,6,14,16-tetrazatetracyclo[8.7.0.03,8.012,16]heptadeca-1(10),3,5,7,11-pentaene-15,1'-cyclohexane]-13,17-dione;5-(cyclopropylmethylamino)-11-methylspiro[2,4,6,14,16-pentazatetracyclo[8.7.0.03,8.012,16]heptadeca-1(10),3,5,7,11-pentaene-15,1'-cyclohexane]-13,17-dione;N-(11-methyl-9-methylidene-13,17-dioxospiro[2,6,14,16-tetrazatetracyclo[8.7.0.03,8.012,16]heptadeca-1(10),3,5,7,11-pentaene-15,1'-cyclohexane]-5-yl)cyclopropanecarboxamide?

Accepted Answer

The InChIKey is RORNHBSVFPITGT-PUHWSZAOSA-N. The full InChI is InChI=1S/C24H25N5O3.C24H27N5O2.C23H27N5O2.C22H26N6O2.C20H21N5O2.C18H18F2N6O2/c1-12-15-11-25-17(27-21(30)14-6-7-14)10-16(15)26-19-18(12)13(2)20-22(31)28-24(29(20)23(19)32)8-4-3-5-9-24;1-13-16-12-26-18(25-11-15-6-7-15)10-17(16)27-20-19(13)14(2)21-22(30)28-24(29(21)23(20)31)8-4-3-5-9-24;1-13-16-9-15-12-25-18(24-11-14-5-6-14)10-17(15)26-19(16)22(30)28-20(13)21(29)27-23(28)7-3-2-4-8-23;1-12-15-9-14-11-24-21(23-10-13-5-6-13)26-18(14)25-16(15)20(30)28-17(12)19(29)27-22(28)7-3-2-4-8-22;1-10-12-9-22-14(21)8-13(12)23-16-15(10)11(2)17-18(26)24-20(25(17)19(16)27)6-4-3-5-7-20;1-8-10-11(23-13-9(18(10,19)20)7-22-16(21)24-13)15(28)26-12(8)14(27)25-17(26)5-3-2-4-6-17/h10-11,14,26H,1,3-9H2,2H3,(H,28,31)(H,25,27,30);10,12,15,27H,1,3-9,11H2,2H3,(H,25,26)(H,28,30);10,12,14,26H,2-9,11H2,1H3,(H,24,25)(H,27,29);11,13H,2-10H2,1H3,(H,27,29)(H2,23,24,25,26);8-9,23H,1,3-7H2,2H3,(H2,21,22)(H,24,26);7H,2-6H2,1H3,(H,25,27)(H3,21,22,23,24)/i;;9D2;;;.

Question 4

What are the key properties of 5-amino-9,9-difluoro-11-methylspiro[2,4,6,14,16-pentazatetracyclo[8.7.0.03,8.012,16]heptadeca-1(10),3,5,7,11-pentaene-15,1'-cyclohexane]-13,17-dione;5-amino-11-methyl-9-methylidenespiro[2,6,14,16-tetrazatetracyclo[8.7.0.03,8.012,16]heptadeca-1(10),3,5,7,11-pentaene-15,1'-cyclohexane]-13,17-dione;5-(cyclopropylmethylamino)-9,9-dideuterio-11-methylspiro[2,6,14,16-tetrazatetracyclo[8.7.0.03,8.012,16]heptadeca-1(10),3,5,7,11-pentaene-15,1'-cyclohexane]-13,17-dione;5-(cyclopropylmethylamino)-11-methyl-9-methylidenespiro[2,6,14,16-tetrazatetracyclo[8.7.0.03,8.012,16]heptadeca-1(10),3,5,7,11-pentaene-15,1'-cyclohexane]-13,17-dione;5-(cyclopropylmethylamino)-11-methylspiro[2,4,6,14,16-pentazatetracyclo[8.7.0.03,8.012,16]heptadeca-1(10),3,5,7,11-pentaene-15,1'-cyclohexane]-13,17-dione;N-(11-methyl-9-methylidene-13,17-dioxospiro[2,6,14,16-tetrazatetracyclo[8.7.0.03,8.012,16]heptadeca-1(10),3,5,7,11-pentaene-15,1'-cyclohexane]-5-yl)cyclopropanecarboxamide?

Accepted Answer

5-amino-9,9-difluoro-11-methylspiro[2,4,6,14,16-pentazatetracyclo[8.7.0.03,8.012,16]heptadeca-1(10),3,5,7,11-pentaene-15,1'-cyclohexane]-13,17-dione;5-amino-11-methyl-9-methylidenespiro[2,6,14,16-tetrazatetracyclo[8.7.0.03,8.012,16]heptadeca-1(10),3,5,7,11-pentaene-15,1'-cyclohexane]-13,17-dione;5-(cyclopropylmethylamino)-9,9-dideuterio-11-methylspiro[2,6,14,16-tetrazatetracyclo[8.7.0.03,8.012,16]heptadeca-1(10),3,5,7,11-pentaene-15,1'-cyclohexane]-13,17-dione;5-(cyclopropylmethylamino)-11-methyl-9-methylidenespiro[2,6,14,16-tetrazatetracyclo[8.7.0.03,8.012,16]heptadeca-1(10),3,5,7,11-pentaene-15,1'-cyclohexane]-13,17-dione;5-(cyclopropylmethylamino)-11-methylspiro[2,4,6,14,16-pentazatetracyclo[8.7.0.03,8.012,16]heptadeca-1(10),3,5,7,11-pentaene-15,1'-cyclohexane]-13,17-dione;N-(11-methyl-9-methylidene-13,17-dioxospiro[2,6,14,16-tetrazatetracyclo[8.7.0.03,8.012,16]heptadeca-1(10),3,5,7,11-pentaene-15,1'-cyclohexane]-5-yl)cyclopropanecarboxamide has a molecular weight of 2414.81 g/mol, XLogP of 18.09, 11 rotatable bonds, 18 hydrogen bond donors, and 38 hydrogen bond acceptors.

Question 5

Where does this data come from?

Accepted Answer

All data for 5-amino-9,9-difluoro-11-methylspiro[2,4,6,14,16-pentazatetracyclo[8.7.0.03,8.012,16]heptadeca-1(10),3,5,7,11-pentaene-15,1'-cyclohexane]-13,17-dione;5-amino-11-methyl-9-methylidenespiro[2,6,14,16-tetrazatetracyclo[8.7.0.03,8.012,16]heptadeca-1(10),3,5,7,11-pentaene-15,1'-cyclohexane]-13,17-dione;5-(cyclopropylmethylamino)-9,9-dideuterio-11-methylspiro[2,6,14,16-tetrazatetracyclo[8.7.0.03,8.012,16]heptadeca-1(10),3,5,7,11-pentaene-15,1'-cyclohexane]-13,17-dione;5-(cyclopropylmethylamino)-11-methyl-9-methylidenespiro[2,6,14,16-tetrazatetracyclo[8.7.0.03,8.012,16]heptadeca-1(10),3,5,7,11-pentaene-15,1'-cyclohexane]-13,17-dione;5-(cyclopropylmethylamino)-11-methylspiro[2,4,6,14,16-pentazatetracyclo[8.7.0.03,8.012,16]heptadeca-1(10),3,5,7,11-pentaene-15,1'-cyclohexane]-13,17-dione;N-(11-methyl-9-methylidene-13,17-dioxospiro[2,6,14,16-tetrazatetracyclo[8.7.0.03,8.012,16]heptadeca-1(10),3,5,7,11-pentaene-15,1'-cyclohexane]-5-yl)cyclopropanecarboxamide is sourced from PubChem (CID 163938243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Compound Name	5-amino-9,9-difluoro-11-methylspiro[2,4,6,14,16-pentazatetracyclo[8.7.0.03,8.012,16]heptadeca-1(10),3,5,7,11-pentaene-15,1'-cyclohexane]-13,17-dione;5-amino-11-methyl-9-methylidenespiro[2,6,14,16-tetrazatetracyclo[8.7.0.03,8.012,16]heptadeca-1(10),3,5,7,11-pentaene-15,1'-cyclohexane]-13,17-dione;5-(cyclopropylmethylamino)-9,9-dideuterio-11-methylspiro[2,6,14,16-tetrazatetracyclo[8.7.0.03,8.012,16]heptadeca-1(10),3,5,7,11-pentaene-15,1'-cyclohexane]-13,17-dione;5-(cyclopropylmethylamino)-11-methyl-9-methylidenespiro[2,6,14,16-tetrazatetracyclo[8.7.0.03,8.012,16]heptadeca-1(10),3,5,7,11-pentaene-15,1'-cyclohexane]-13,17-dione;5-(cyclopropylmethylamino)-11-methylspiro[2,4,6,14,16-pentazatetracyclo[8.7.0.03,8.012,16]heptadeca-1(10),3,5,7,11-pentaene-15,1'-cyclohexane]-13,17-dione;N-(11-methyl-9-methylidene-13,17-dioxospiro[2,6,14,16-tetrazatetracyclo[8.7.0.03,8.012,16]heptadeca-1(10),3,5,7,11-pentaene-15,1'-cyclohexane]-5-yl)cyclopropanecarboxamide
PubChem CID	163938243
Molecular Formula	C131H144F2N32O13
Molecular Weight	2414.81 g/mol
Exact Mass	2413.17
IUPAC Name	5-amino-9,9-difluoro-11-methylspiro[2,4,6,14,16-pentazatetracyclo[8.7.0.03,8.012,16]heptadeca-1(10),3,5,7,11-pentaene-15,1'-cyclohexane]-13,17-dione;5-amino-11-methyl-9-methylidenespiro[2,6,14,16-tetrazatetracyclo[8.7.0.03,8.012,16]heptadeca-1(10),3,5,7,11-pentaene-15,1'-cyclohexane]-13,17-dione;5-(cyclopropylmethylamino)-9,9-dideuterio-11-methylspiro[2,6,14,16-tetrazatetracyclo[8.7.0.03,8.012,16]heptadeca-1(10),3,5,7,11-pentaene-15,1'-cyclohexane]-13,17-dione;5-(cyclopropylmethylamino)-11-methyl-9-methylidenespiro[2,6,14,16-tetrazatetracyclo[8.7.0.03,8.012,16]heptadeca-1(10),3,5,7,11-pentaene-15,1'-cyclohexane]-13,17-dione;5-(cyclopropylmethylamino)-11-methylspiro[2,4,6,14,16-pentazatetracyclo[8.7.0.03,8.012,16]heptadeca-1(10),3,5,7,11-pentaene-15,1'-cyclohexane]-13,17-dione;N-(11-methyl-9-methylidene-13,17-dioxospiro[2,6,14,16-tetrazatetracyclo[8.7.0.03,8.012,16]heptadeca-1(10),3,5,7,11-pentaene-15,1'-cyclohexane]-5-yl)cyclopropanecarboxamide
SMILES	C=C1c2cnc(N)cc2Nc2c1c(C)c1n(c2=O)C2(CCCCC2)NC1=O.C=C1c2cnc(NC(=O)C3CC3)cc2Nc2c1c(C)c1n(c2=O)C2(CCCCC2)NC1=O.C=C1c2cnc(NCC3CC3)cc2Nc2c1c(C)c1n(c2=O)C2(CCCCC2)NC1=O.Cc1c2c(c(=O)n3c1C(=O)NC31CCCCC1)Nc1nc(N)ncc1C2(F)F.Cc1c2c(c(=O)n3c1C(=O)NC31CCCCC1)Nc1nc(NCC3CC3)ncc1C2.[2H]C1([2H])c2cnc(NCC3CC3)cc2Nc2c1c(C)c1n(c2=O)C2(CCCCC2)NC1=O
InChI	InChI=1S/C24H25N5O3.C24H27N5O2.C23H27N5O2.C22H26N6O2.C20H21N5O2.C18H18F2N6O2/c1-12-15-11-25-17(27-21(30)14-6-7-14)10-16(15)26-19-18(12)13(2)20-22(31)28-24(29(20)23(19)32)8-4-3-5-9-24;1-13-16-12-26-18(25-11-15-6-7-15)10-17(16)27-20-19(13)14(2)21-22(30)28-24(29(21)23(20)31)8-4-3-5-9-24;1-13-16-9-15-12-25-18(24-11-14-5-6-14)10-17(15)26-19(16)22(30)28-20(13)21(29)27-23(28)7-3-2-4-8-23;1-12-15-9-14-11-24-21(23-10-13-5-6-13)26-18(14)25-16(15)20(30)28-17(12)19(29)27-22(28)7-3-2-4-8-22;1-10-12-9-22-14(21)8-13(12)23-16-15(10)11(2)17-18(26)24-20(25(17)19(16)27)6-4-3-5-7-20;1-8-10-11(23-13-9(18(10,19)20)7-22-16(21)24-13)15(28)26-12(8)14(27)25-17(26)5-3-2-4-6-17/h10-11,14,26H,1,3-9H2,2H3,(H,28,31)(H,25,27,30);10,12,15,27H,1,3-9,11H2,2H3,(H,25,26)(H,28,30);10,12,14,26H,2-9,11H2,1H3,(H,24,25)(H,27,29);11,13H,2-10H2,1H3,(H,27,29)(H2,23,24,25,26);8-9,23H,1,3-7H2,2H3,(H2,21,22)(H,24,26);7H,2-6H2,1H3,(H,25,27)(H3,21,22,23,24)/i;;9D2;;;
InChIKey	RORNHBSVFPITGT-PUHWSZAOSA-N
XLogP	18.09
TPSA	599.13 Å²
H-Bond Donors	18
H-Bond Acceptors	38
Rotatable Bonds	11
Heavy Atoms	178
Complexity	—

Rule	Value
MW ≤ 500	2414.81
LogP ≤ 5	18.09
H-Bond Donors ≤ 5	18
H-Bond Acceptors ≤ 10	38

Molecular Properties

Lipinski Rule of Five

Frequently Asked Questions