1-[[1-carbazol-9-yl-3-(19-hydroxy-16,18-dioxospiro[9-oxa-1,15,21-triazatricyclo[15.3.1.14,8]docosa-4(22),5,7,17(21),19-pentaene-3,1'-cyclopentane]-12-yl)cyclopentyl]methyl]-5-hydroxy-N-methyl-4-oxopyridazine-3-carboxamide

C46H49N7O7 — CID 139351077

IUPAC1-[[1-carbazol-9-yl-3-(19-hydroxy-16,18-dioxospiro[9-oxa-1,15,21-triazatricyclo[15.3.1.14,8]docosa-4(22),5,7,17(21),19-pentaene-3,1'-cyclopentane]-12-yl)cyclopentyl]methyl]-5-hydroxy-N-methyl-4-oxopyridazine-3-carboxamide
SMILESCNC(=O)c1nn(CC2(n3c4ccccc4c4ccccc43)CCC(C3CCNC(=O)c4nn(cc(O)c4=O)CC4(CCCC4)c4cccc(c4)OCC3)C2)cc(O)c1=O
InChIInChI=1S/C46H49N7O7/c1-47-43(58)39-41(56)38(55)26-52(49-39)28-46(53-35-13-4-2-11-33(35)34-12-3-5-14-36(34)53)20-15-30(24-46)29-16-21-48-44(59)40-42(57)37(54)25-51(50-40)27-45(18-6-7-19-45)31-9-8-10-32(23-31)60-22-17-29/h2-5,8-14,23,25-26,29-30,54-55H,6-7,15-22,24,27-28H2,1H3,(H,47,58)(H,48,59)
InChIKeyOUTQRTUVQYPJBJ-UHFFFAOYSA-N
MW811.94 g/mol
LogP5.61
Rot. Bonds5

About 1-[[1-carbazol-9-yl-3-(19-hydroxy-16,18-dioxospiro[9-oxa-1,15,21-triazatricyclo[15.3.1.14,8]docosa-4(22),5,7,17(21),19-pentaene-3,1'-cyclopentane]-12-yl)cyclopentyl]methyl]-5-hydroxy-N-methyl-4-oxopyridazine-3-carboxamide

1-[[1-carbazol-9-yl-3-(19-hydroxy-16,18-dioxospiro[9-oxa-1,15,21-triazatricyclo[15.3.1.14,8]docosa-4(22),5,7,17(21),19-pentaene-3,1'-cyclopentane]-12-yl)cyclopentyl]methyl]-5-hydroxy-N-methyl-4-oxopyridazine-3-carboxamide (PubChem CID 139351077) has the molecular formula C46H49N7O7 and a molecular weight of 811.94 g/mol. Its IUPAC name is 1-[[1-carbazol-9-yl-3-(19-hydroxy-16,18-dioxospiro[9-oxa-1,15,21-triazatricyclo[15.3.1.14,8]docosa-4(22),5,7,17(21),19-pentaene-3,1'-cyclopentane]-12-yl)cyclopentyl]methyl]-5-hydroxy-N-methyl-4-oxopyridazine-3-carboxamide.

Molecular Properties

Compound Name1-[[1-carbazol-9-yl-3-(19-hydroxy-16,18-dioxospiro[9-oxa-1,15,21-triazatricyclo[15.3.1.14,8]docosa-4(22),5,7,17(21),19-pentaene-3,1'-cyclopentane]-12-yl)cyclopentyl]methyl]-5-hydroxy-N-methyl-4-oxopyridazine-3-carboxamide
PubChem CID139351077
Molecular FormulaC46H49N7O7
Molecular Weight811.94 g/mol
Exact Mass811.37
IUPAC Name1-[[1-carbazol-9-yl-3-(19-hydroxy-16,18-dioxospiro[9-oxa-1,15,21-triazatricyclo[15.3.1.14,8]docosa-4(22),5,7,17(21),19-pentaene-3,1'-cyclopentane]-12-yl)cyclopentyl]methyl]-5-hydroxy-N-methyl-4-oxopyridazine-3-carboxamide
SMILESCNC(=O)c1nn(CC2(n3c4ccccc4c4ccccc43)CCC(C3CCNC(=O)c4nn(cc(O)c4=O)CC4(CCCC4)c4cccc(c4)OCC3)C2)cc(O)c1=O
InChIInChI=1S/C46H49N7O7/c1-47-43(58)39-41(56)38(55)26-52(49-39)28-46(53-35-13-4-2-11-33(35)34-12-3-5-14-36(34)53)20-15-30(24-46)29-16-21-48-44(59)40-42(57)37(54)25-51(50-40)27-45(18-6-7-19-45)31-9-8-10-32(23-31)60-22-17-29/h2-5,8-14,23,25-26,29-30,54-55H,6-7,15-22,24,27-28H2,1H3,(H,47,58)(H,48,59)
InChIKeyOUTQRTUVQYPJBJ-UHFFFAOYSA-N
XLogP5.61
TPSA182.60 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds5
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500811.94
LogP ≤ 55.61
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Analyze 1-[[1-carbazol-9-yl-3-(19-hydroxy-16,18-dioxospiro[9-oxa-1,15,21-triazatricyclo[15.3.1.14,8]docosa-4(22),5,7,17(21),19-pentaene-3,1'-cyclopentane]-12-yl)cyclopentyl]methyl]-5-hydroxy-N-methyl-4-oxopyridazine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[[1-carbazol-9-yl-3-(19-hydroxy-16,18-dioxospiro[9-oxa-1,15,21-triazatricyclo[15.3.1.14,8]docosa-4(22),5,7,17(21),19-pentaene-3,1'-cyclopentane]-12-yl)cyclopentyl]methyl]-5-hydroxy-N-methyl-4-oxopyridazine-3-carboxamide?
The IUPAC name of 1-[[1-carbazol-9-yl-3-(19-hydroxy-16,18-dioxospiro[9-oxa-1,15,21-triazatricyclo[15.3.1.14,8]docosa-4(22),5,7,17(21),19-pentaene-3,1'-cyclopentane]-12-yl)cyclopentyl]methyl]-5-hydroxy-N-methyl-4-oxopyridazine-3-carboxamide (CID 139351077) is 1-[[1-carbazol-9-yl-3-(19-hydroxy-16,18-dioxospiro[9-oxa-1,15,21-triazatricyclo[15.3.1.14,8]docosa-4(22),5,7,17(21),19-pentaene-3,1'-cyclopentane]-12-yl)cyclopentyl]methyl]-5-hydroxy-N-methyl-4-oxopyridazine-3-carboxamide.
What is the SMILES notation for 1-[[1-carbazol-9-yl-3-(19-hydroxy-16,18-dioxospiro[9-oxa-1,15,21-triazatricyclo[15.3.1.14,8]docosa-4(22),5,7,17(21),19-pentaene-3,1'-cyclopentane]-12-yl)cyclopentyl]methyl]-5-hydroxy-N-methyl-4-oxopyridazine-3-carboxamide?
The canonical SMILES for 1-[[1-carbazol-9-yl-3-(19-hydroxy-16,18-dioxospiro[9-oxa-1,15,21-triazatricyclo[15.3.1.14,8]docosa-4(22),5,7,17(21),19-pentaene-3,1'-cyclopentane]-12-yl)cyclopentyl]methyl]-5-hydroxy-N-methyl-4-oxopyridazine-3-carboxamide is CNC(=O)c1nn(CC2(n3c4ccccc4c4ccccc43)CCC(C3CCNC(=O)c4nn(cc(O)c4=O)CC4(CCCC4)c4cccc(c4)OCC3)C2)cc(O)c1=O.
What is the InChIKey of 1-[[1-carbazol-9-yl-3-(19-hydroxy-16,18-dioxospiro[9-oxa-1,15,21-triazatricyclo[15.3.1.14,8]docosa-4(22),5,7,17(21),19-pentaene-3,1'-cyclopentane]-12-yl)cyclopentyl]methyl]-5-hydroxy-N-methyl-4-oxopyridazine-3-carboxamide?
The InChIKey is OUTQRTUVQYPJBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H49N7O7/c1-47-43(58)39-41(56)38(55)26-52(49-39)28-46(53-35-13-4-2-11-33(35)34-12-3-5-14-36(34)53)20-15-30(24-46)29-16-21-48-44(59)40-42(57)37(54)25-51(50-40)27-45(18-6-7-19-45)31-9-8-10-32(23-31)60-22-17-29/h2-5,8-14,23,25-26,29-30,54-55H,6-7,15-22,24,27-28H2,1H3,(H,47,58)(H,48,59).
What are the key properties of 1-[[1-carbazol-9-yl-3-(19-hydroxy-16,18-dioxospiro[9-oxa-1,15,21-triazatricyclo[15.3.1.14,8]docosa-4(22),5,7,17(21),19-pentaene-3,1'-cyclopentane]-12-yl)cyclopentyl]methyl]-5-hydroxy-N-methyl-4-oxopyridazine-3-carboxamide?
1-[[1-carbazol-9-yl-3-(19-hydroxy-16,18-dioxospiro[9-oxa-1,15,21-triazatricyclo[15.3.1.14,8]docosa-4(22),5,7,17(21),19-pentaene-3,1'-cyclopentane]-12-yl)cyclopentyl]methyl]-5-hydroxy-N-methyl-4-oxopyridazine-3-carboxamide has a molecular weight of 811.94 g/mol, XLogP of 5.61, 5 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-carbazol-9-yl-3-(19-hydroxy-16,18-dioxospiro[9-oxa-1,15,21-triazatricyclo[15.3.1.14,8]docosa-4(22),5,7,17(21),19-pentaene-3,1'-cyclopentane]-12-yl)cyclopentyl]methyl]-5-hydroxy-N-methyl-4-oxopyridazine-3-carboxamide is sourced from PubChem (CID 139351077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).