12-(2,6-dimethylphenyl)-4-[3-methyl-6-[methyl(spiro[2.3]hexan-5-yl)amino]pyrazin-2-yl]-16,16-dioxo-6-propan-2-yl-9-oxa-16λ6-thia-3,13,15,22-tetrazatetracyclo[15.3.1.110,14.03,7]docosa-1(21),10(22),11,13,17,19-hexaen-2-one

C39H45N7O4S — CID 170667372

IUPAC12-(2,6-dimethylphenyl)-4-[3-methyl-6-[methyl(spiro[2.3]hexan-5-yl)amino]pyrazin-2-yl]-16,16-dioxo-6-propan-2-yl-9-oxa-16λ6-thia-3,13,15,22-tetrazatetracyclo[15.3.1.110,14.03,7]docosa-1(21),10(22),11,13,17,19-hexaen-2-one
SMILESCc1cccc(C)c1-c1cc2nc(n1)NS(=O)(=O)c1cccc(c1)C(=O)N1C(c3nc(N(C)C4CC5(CC5)C4)cnc3C)CC(C(C)C)C1CO2
InChIInChI=1S/C39H45N7O4S/c1-22(2)29-16-31(36-25(5)40-20-33(42-36)45(6)27-18-39(19-27)13-14-39)46-32(29)21-50-34-17-30(35-23(3)9-7-10-24(35)4)41-38(43-34)44-51(48,49)28-12-8-11-26(15-28)37(46)47/h7-12,15,17,20,22,27,29,31-32H,13-14,16,18-19,21H2,1-6H3,(H,41,43,44)
InChIKeyBTFMASGHZFCKAC-UHFFFAOYSA-N
MW707.90 g/mol
LogP6.66
Rot. Bonds5

About 12-(2,6-dimethylphenyl)-4-[3-methyl-6-[methyl(spiro[2.3]hexan-5-yl)amino]pyrazin-2-yl]-16,16-dioxo-6-propan-2-yl-9-oxa-16λ6-thia-3,13,15,22-tetrazatetracyclo[15.3.1.110,14.03,7]docosa-1(21),10(22),11,13,17,19-hexaen-2-one

12-(2,6-dimethylphenyl)-4-[3-methyl-6-[methyl(spiro[2.3]hexan-5-yl)amino]pyrazin-2-yl]-16,16-dioxo-6-propan-2-yl-9-oxa-16λ6-thia-3,13,15,22-tetrazatetracyclo[15.3.1.110,14.03,7]docosa-1(21),10(22),11,13,17,19-hexaen-2-one (PubChem CID 170667372) has the molecular formula C39H45N7O4S and a molecular weight of 707.90 g/mol. Its IUPAC name is 12-(2,6-dimethylphenyl)-4-[3-methyl-6-[methyl(spiro[2.3]hexan-5-yl)amino]pyrazin-2-yl]-16,16-dioxo-6-propan-2-yl-9-oxa-16λ6-thia-3,13,15,22-tetrazatetracyclo[15.3.1.110,14.03,7]docosa-1(21),10(22),11,13,17,19-hexaen-2-one.

Molecular Properties

Compound Name12-(2,6-dimethylphenyl)-4-[3-methyl-6-[methyl(spiro[2.3]hexan-5-yl)amino]pyrazin-2-yl]-16,16-dioxo-6-propan-2-yl-9-oxa-16λ6-thia-3,13,15,22-tetrazatetracyclo[15.3.1.110,14.03,7]docosa-1(21),10(22),11,13,17,19-hexaen-2-one
PubChem CID170667372
Molecular FormulaC39H45N7O4S
Molecular Weight707.90 g/mol
Exact Mass707.33
IUPAC Name12-(2,6-dimethylphenyl)-4-[3-methyl-6-[methyl(spiro[2.3]hexan-5-yl)amino]pyrazin-2-yl]-16,16-dioxo-6-propan-2-yl-9-oxa-16λ6-thia-3,13,15,22-tetrazatetracyclo[15.3.1.110,14.03,7]docosa-1(21),10(22),11,13,17,19-hexaen-2-one
SMILESCc1cccc(C)c1-c1cc2nc(n1)NS(=O)(=O)c1cccc(c1)C(=O)N1C(c3nc(N(C)C4CC5(CC5)C4)cnc3C)CC(C(C)C)C1CO2
InChIInChI=1S/C39H45N7O4S/c1-22(2)29-16-31(36-25(5)40-20-33(42-36)45(6)27-18-39(19-27)13-14-39)46-32(29)21-50-34-17-30(35-23(3)9-7-10-24(35)4)41-38(43-34)44-51(48,49)28-12-8-11-26(15-28)37(46)47/h7-12,15,17,20,22,27,29,31-32H,13-14,16,18-19,21H2,1-6H3,(H,41,43,44)
InChIKeyBTFMASGHZFCKAC-UHFFFAOYSA-N
XLogP6.66
TPSA130.51 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500707.90
LogP ≤ 56.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 12-(2,6-dimethylphenyl)-4-[3-methyl-6-[methyl(spiro[2.3]hexan-5-yl)amino]pyrazin-2-yl]-16,16-dioxo-6-propan-2-yl-9-oxa-16λ6-thia-3,13,15,22-tetrazatetracyclo[15.3.1.110,14.03,7]docosa-1(21),10(22),11,13,17,19-hexaen-2-one with MolForge

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Related Compounds

13-(2,6-dimethylphenyl)-4-[6-[methyl(spiro[2.3]hexan-5-yl)amino]-2-pyridinyl]-17,17-dioxo-7-propan-2-yl-10-oxa-17λ6-thia-3,14,16,23-tetrazatetracyclo[16.3.1.111,15.03,8]tricosa-1(22),11(23),12,14,18,20-hexaen-2-one
CID 169096367
(11R)-6-(2,6-dimethylphenyl)-12-[2-[3-fluoro-6-[methyl(spiro[2.3]hexan-5-yl)amino]-2-pyridinyl]cyclobutyl]-11-(2-methylpropyl)-2,2-dioxo-9-oxa-2λ6-thia-3,5,12,19-tetrazatricyclo[12.3.1.14,8]nonadeca-1(17),4,6,8(19),14(18),15-hexaen-13-one
CID 163245302
(11R)-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-12-[2-[3-fluoro-6-[methyl(spiro[2.3]hexan-5-yl)amino]-2-pyridinyl]cyclobutyl]-2,2-dioxo-9-oxa-2λ6-thia-3,5,12,19-tetrazatricyclo[12.3.1.14,8]nonadeca-1(17),4,6,8(19),14(18),15-hexaen-13-one
CID 170401832
(8S,9R)-4-(6-tert-butyl-5-methylpyrrolo[2,3-b]pyrazin-3-yl)-14-(2,6-dimethylphenyl)-18,18-dioxo-8-propan-2-yl-11-oxa-18λ6-thia-3,15,17,24-tetrazatetracyclo[17.3.1.112,16.03,9]tetracosa-1(23),12(24),13,15,19,21-hexaen-2-one
CID 176971392
(11R)-12-[[6-[cyclobutyl(methyl)amino]pyrazin-2-yl]methyl]-6-(2,6-dimethylphenyl)-2,2-dioxo-11-(spiro[3.3]heptan-2-ylmethyl)-9-oxa-2λ6-thia-3,5,12,19-tetrazatricyclo[12.3.1.14,8]nonadeca-1(17),4,6,8(19),14(18),15-hexaen-13-one
CID 171465412
6-(2,6-dimethylphenyl)-2,2-dioxo-12-spiro[2.3]hexan-5-yl-11-(2,2,2-trifluoroethyl)-9-oxa-2λ6-thia-3,5,12,19-tetrazatricyclo[12.3.1.14,8]nonadeca-1(17),4,6,8(19),14(18),15-hexaen-13-one
CID 163245140
(11R)-6-(2,6-dimethylphenyl)-12-(7-methyl-7-azaspiro[3.5]nonan-2-yl)-11-(2-methylpropyl)-2,2-dioxo-9-oxa-2λ6-thia-3,5,12,19-tetrazatricyclo[12.3.1.14,8]nonadeca-1(17),4,6,8(19),14(18),15-hexaen-13-one;hydrochloride
CID 169101970
(11R)-12-[[6-[(3,3-difluorocyclobutyl)-methylamino]pyrazin-2-yl]methyl]-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-2,2-dioxo-9-oxa-2λ6-thia-3,5,12,19-tetrazatricyclo[12.3.1.14,8]nonadeca-1(17),4,6,8(19),14(18),15-hexaen-13-one
CID 171464825
(11R)-12-(7-acetyl-7-azaspiro[3.5]nonan-2-yl)-6-(2,6-dimethylphenyl)-11-(2-methylpropyl)-2,2-dioxo-9-oxa-2λ6-thia-3,5,12,19-tetrazatricyclo[12.3.1.14,8]nonadeca-1(17),4,6,8(19),14(18),15-hexaen-13-one
CID 163245289
(11R)-6-(2,6-dimethylphenyl)-12-[7-[(2S)-2-hydroxypropanoyl]-7-azaspiro[3.5]nonan-2-yl]-11-(2-methylpropyl)-2,2-dioxo-9-oxa-2λ6-thia-3,5,12,19-tetrazatricyclo[12.3.1.14,8]nonadeca-1(17),4,6,8(19),14(18),15-hexaen-13-one
CID 170401750
(11R)-6-(2,6-dimethylphenyl)-12-[3-[3-hydroxypropyl(methyl)amino]cyclobutyl]-11-(2-methylpropyl)-2,2-dioxo-9-oxa-2λ6-thia-3,5,12,19-tetrazatricyclo[12.3.1.14,8]nonadeca-1(17),4,6,8(19),14(18),15-hexaen-13-one
CID 163245111
(11R)-12-[7-(2,2-difluoroethyl)-7-azaspiro[3.5]nonan-2-yl]-6-(2,6-dimethylphenyl)-11-(2-methylpropyl)-2,2-dioxo-9-oxa-2λ6-thia-3,5,12,19-tetrazatricyclo[12.3.1.14,8]nonadeca-1(17),4,6,8(19),14(18),15-hexaen-13-one
CID 170401306

Frequently Asked Questions

What is the IUPAC name of 12-(2,6-dimethylphenyl)-4-[3-methyl-6-[methyl(spiro[2.3]hexan-5-yl)amino]pyrazin-2-yl]-16,16-dioxo-6-propan-2-yl-9-oxa-16λ6-thia-3,13,15,22-tetrazatetracyclo[15.3.1.110,14.03,7]docosa-1(21),10(22),11,13,17,19-hexaen-2-one?
The IUPAC name of 12-(2,6-dimethylphenyl)-4-[3-methyl-6-[methyl(spiro[2.3]hexan-5-yl)amino]pyrazin-2-yl]-16,16-dioxo-6-propan-2-yl-9-oxa-16λ6-thia-3,13,15,22-tetrazatetracyclo[15.3.1.110,14.03,7]docosa-1(21),10(22),11,13,17,19-hexaen-2-one (CID 170667372) is 12-(2,6-dimethylphenyl)-4-[3-methyl-6-[methyl(spiro[2.3]hexan-5-yl)amino]pyrazin-2-yl]-16,16-dioxo-6-propan-2-yl-9-oxa-16λ6-thia-3,13,15,22-tetrazatetracyclo[15.3.1.110,14.03,7]docosa-1(21),10(22),11,13,17,19-hexaen-2-one.
What is the SMILES notation for 12-(2,6-dimethylphenyl)-4-[3-methyl-6-[methyl(spiro[2.3]hexan-5-yl)amino]pyrazin-2-yl]-16,16-dioxo-6-propan-2-yl-9-oxa-16λ6-thia-3,13,15,22-tetrazatetracyclo[15.3.1.110,14.03,7]docosa-1(21),10(22),11,13,17,19-hexaen-2-one?
The canonical SMILES for 12-(2,6-dimethylphenyl)-4-[3-methyl-6-[methyl(spiro[2.3]hexan-5-yl)amino]pyrazin-2-yl]-16,16-dioxo-6-propan-2-yl-9-oxa-16λ6-thia-3,13,15,22-tetrazatetracyclo[15.3.1.110,14.03,7]docosa-1(21),10(22),11,13,17,19-hexaen-2-one is Cc1cccc(C)c1-c1cc2nc(n1)NS(=O)(=O)c1cccc(c1)C(=O)N1C(c3nc(N(C)C4CC5(CC5)C4)cnc3C)CC(C(C)C)C1CO2.
What is the InChIKey of 12-(2,6-dimethylphenyl)-4-[3-methyl-6-[methyl(spiro[2.3]hexan-5-yl)amino]pyrazin-2-yl]-16,16-dioxo-6-propan-2-yl-9-oxa-16λ6-thia-3,13,15,22-tetrazatetracyclo[15.3.1.110,14.03,7]docosa-1(21),10(22),11,13,17,19-hexaen-2-one?
The InChIKey is BTFMASGHZFCKAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H45N7O4S/c1-22(2)29-16-31(36-25(5)40-20-33(42-36)45(6)27-18-39(19-27)13-14-39)46-32(29)21-50-34-17-30(35-23(3)9-7-10-24(35)4)41-38(43-34)44-51(48,49)28-12-8-11-26(15-28)37(46)47/h7-12,15,17,20,22,27,29,31-32H,13-14,16,18-19,21H2,1-6H3,(H,41,43,44).
What are the key properties of 12-(2,6-dimethylphenyl)-4-[3-methyl-6-[methyl(spiro[2.3]hexan-5-yl)amino]pyrazin-2-yl]-16,16-dioxo-6-propan-2-yl-9-oxa-16λ6-thia-3,13,15,22-tetrazatetracyclo[15.3.1.110,14.03,7]docosa-1(21),10(22),11,13,17,19-hexaen-2-one?
12-(2,6-dimethylphenyl)-4-[3-methyl-6-[methyl(spiro[2.3]hexan-5-yl)amino]pyrazin-2-yl]-16,16-dioxo-6-propan-2-yl-9-oxa-16λ6-thia-3,13,15,22-tetrazatetracyclo[15.3.1.110,14.03,7]docosa-1(21),10(22),11,13,17,19-hexaen-2-one has a molecular weight of 707.90 g/mol, XLogP of 6.66, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 12-(2,6-dimethylphenyl)-4-[3-methyl-6-[methyl(spiro[2.3]hexan-5-yl)amino]pyrazin-2-yl]-16,16-dioxo-6-propan-2-yl-9-oxa-16λ6-thia-3,13,15,22-tetrazatetracyclo[15.3.1.110,14.03,7]docosa-1(21),10(22),11,13,17,19-hexaen-2-one is sourced from PubChem (CID 170667372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).