1-[4-hydroxy-5-methoxy-2-[(3S)-3-[(4-methylpiperazin-1-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-(4-hydroxyphenyl)-N-(1H-indol-5-yl)indole-3-carboxamide

C46H44N6O5 — CID 121362852

IUPAC1-[4-hydroxy-5-methoxy-2-[(3S)-3-[(4-methylpiperazin-1-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-(4-hydroxyphenyl)-N-(1H-indol-5-yl)indole-3-carboxamide
SMILESCOc1cc(-n2cc(C(=O)N(c3ccc(O)cc3)c3ccc4[nH]ccc4c3)c3ccccc32)c(C(=O)N2Cc3ccccc3C[C@H]2CN2CCN(C)CC2)cc1O
InChIInChI=1S/C46H44N6O5/c1-48-19-21-49(22-20-48)28-35-23-30-7-3-4-8-32(30)27-50(35)45(55)38-25-43(54)44(57-2)26-42(38)51-29-39(37-9-5-6-10-41(37)51)46(56)52(33-11-14-36(53)15-12-33)34-13-16-40-31(24-34)17-18-47-40/h3-18,24-26,29,35,47,53-54H,19-23,27-28H2,1-2H3/t35-/m0/s1
InChIKeyXHRNOUGTVAZLLO-DHUJRADRSA-N
MW760.90 g/mol
LogP7.32
Rot. Bonds8

About 1-[4-hydroxy-5-methoxy-2-[(3S)-3-[(4-methylpiperazin-1-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-(4-hydroxyphenyl)-N-(1H-indol-5-yl)indole-3-carboxamide

1-[4-hydroxy-5-methoxy-2-[(3S)-3-[(4-methylpiperazin-1-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-(4-hydroxyphenyl)-N-(1H-indol-5-yl)indole-3-carboxamide (PubChem CID 121362852) has the molecular formula C46H44N6O5 and a molecular weight of 760.90 g/mol. Its IUPAC name is 1-[4-hydroxy-5-methoxy-2-[(3S)-3-[(4-methylpiperazin-1-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-(4-hydroxyphenyl)-N-(1H-indol-5-yl)indole-3-carboxamide.

Molecular Properties

Compound Name1-[4-hydroxy-5-methoxy-2-[(3S)-3-[(4-methylpiperazin-1-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-(4-hydroxyphenyl)-N-(1H-indol-5-yl)indole-3-carboxamide
PubChem CID121362852
Molecular FormulaC46H44N6O5
Molecular Weight760.90 g/mol
Exact Mass760.34
IUPAC Name1-[4-hydroxy-5-methoxy-2-[(3S)-3-[(4-methylpiperazin-1-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-(4-hydroxyphenyl)-N-(1H-indol-5-yl)indole-3-carboxamide
SMILESCOc1cc(-n2cc(C(=O)N(c3ccc(O)cc3)c3ccc4[nH]ccc4c3)c3ccccc32)c(C(=O)N2Cc3ccccc3C[C@H]2CN2CCN(C)CC2)cc1O
InChIInChI=1S/C46H44N6O5/c1-48-19-21-49(22-20-48)28-35-23-30-7-3-4-8-32(30)27-50(35)45(55)38-25-43(54)44(57-2)26-42(38)51-29-39(37-9-5-6-10-41(37)51)46(56)52(33-11-14-36(53)15-12-33)34-13-16-40-31(24-34)17-18-47-40/h3-18,24-26,29,35,47,53-54H,19-23,27-28H2,1-2H3/t35-/m0/s1
InChIKeyXHRNOUGTVAZLLO-DHUJRADRSA-N
XLogP7.32
TPSA117.51 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500760.90
LogP ≤ 57.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[4-hydroxy-5-methoxy-2-[(3S)-3-[(4-methylpiperazin-1-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-(4-hydroxyphenyl)-N-(1H-indol-5-yl)indole-3-carboxamide?
The IUPAC name of 1-[4-hydroxy-5-methoxy-2-[(3S)-3-[(4-methylpiperazin-1-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-(4-hydroxyphenyl)-N-(1H-indol-5-yl)indole-3-carboxamide (CID 121362852) is 1-[4-hydroxy-5-methoxy-2-[(3S)-3-[(4-methylpiperazin-1-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-(4-hydroxyphenyl)-N-(1H-indol-5-yl)indole-3-carboxamide.
What is the SMILES notation for 1-[4-hydroxy-5-methoxy-2-[(3S)-3-[(4-methylpiperazin-1-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-(4-hydroxyphenyl)-N-(1H-indol-5-yl)indole-3-carboxamide?
The canonical SMILES for 1-[4-hydroxy-5-methoxy-2-[(3S)-3-[(4-methylpiperazin-1-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-(4-hydroxyphenyl)-N-(1H-indol-5-yl)indole-3-carboxamide is COc1cc(-n2cc(C(=O)N(c3ccc(O)cc3)c3ccc4[nH]ccc4c3)c3ccccc32)c(C(=O)N2Cc3ccccc3C[C@H]2CN2CCN(C)CC2)cc1O.
What is the InChIKey of 1-[4-hydroxy-5-methoxy-2-[(3S)-3-[(4-methylpiperazin-1-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-(4-hydroxyphenyl)-N-(1H-indol-5-yl)indole-3-carboxamide?
The InChIKey is XHRNOUGTVAZLLO-DHUJRADRSA-N. The full InChI is InChI=1S/C46H44N6O5/c1-48-19-21-49(22-20-48)28-35-23-30-7-3-4-8-32(30)27-50(35)45(55)38-25-43(54)44(57-2)26-42(38)51-29-39(37-9-5-6-10-41(37)51)46(56)52(33-11-14-36(53)15-12-33)34-13-16-40-31(24-34)17-18-47-40/h3-18,24-26,29,35,47,53-54H,19-23,27-28H2,1-2H3/t35-/m0/s1.
What are the key properties of 1-[4-hydroxy-5-methoxy-2-[(3S)-3-[(4-methylpiperazin-1-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-(4-hydroxyphenyl)-N-(1H-indol-5-yl)indole-3-carboxamide?
1-[4-hydroxy-5-methoxy-2-[(3S)-3-[(4-methylpiperazin-1-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-(4-hydroxyphenyl)-N-(1H-indol-5-yl)indole-3-carboxamide has a molecular weight of 760.90 g/mol, XLogP of 7.32, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-hydroxy-5-methoxy-2-[(3S)-3-[(4-methylpiperazin-1-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-(4-hydroxyphenyl)-N-(1H-indol-5-yl)indole-3-carboxamide is sourced from PubChem (CID 121362852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).