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

C47H46N6O4 — CID 90645960

IUPACN-(4-hydroxyphenyl)-1-[5-methoxy-2-[(3S)-3-[(4-methylpiperazin-1-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-(1-methylindol-5-yl)indole-3-carboxamide
SMILESCOc1ccc(C(=O)N2Cc3ccccc3C[C@H]2CN2CCN(C)CC2)c(-n2cc(C(=O)N(c3ccc(O)cc3)c3ccc4c(ccn4C)c3)c3ccccc32)c1
InChIInChI=1S/C47H46N6O4/c1-48-22-24-50(25-23-48)30-37-26-32-8-4-5-9-34(32)29-51(37)46(55)41-18-17-39(57-3)28-45(41)52-31-42(40-10-6-7-11-44(40)52)47(56)53(35-12-15-38(54)16-13-35)36-14-19-43-33(27-36)20-21-49(43)2/h4-21,27-28,31,37,54H,22-26,29-30H2,1-3H3/t37-/m0/s1
InChIKeyHJFQXVDCRGSXME-QNGWXLTQSA-N
MW758.92 g/mol
LogP7.63
Rot. Bonds8

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

N-(4-hydroxyphenyl)-1-[5-methoxy-2-[(3S)-3-[(4-methylpiperazin-1-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-(1-methylindol-5-yl)indole-3-carboxamide (PubChem CID 90645960) has the molecular formula C47H46N6O4 and a molecular weight of 758.92 g/mol. Its IUPAC name is N-(4-hydroxyphenyl)-1-[5-methoxy-2-[(3S)-3-[(4-methylpiperazin-1-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-(1-methylindol-5-yl)indole-3-carboxamide.

Molecular Properties

Compound NameN-(4-hydroxyphenyl)-1-[5-methoxy-2-[(3S)-3-[(4-methylpiperazin-1-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-(1-methylindol-5-yl)indole-3-carboxamide
PubChem CID90645960
Molecular FormulaC47H46N6O4
Molecular Weight758.92 g/mol
Exact Mass758.36
IUPAC NameN-(4-hydroxyphenyl)-1-[5-methoxy-2-[(3S)-3-[(4-methylpiperazin-1-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-(1-methylindol-5-yl)indole-3-carboxamide
SMILESCOc1ccc(C(=O)N2Cc3ccccc3C[C@H]2CN2CCN(C)CC2)c(-n2cc(C(=O)N(c3ccc(O)cc3)c3ccc4c(ccn4C)c3)c3ccccc32)c1
InChIInChI=1S/C47H46N6O4/c1-48-22-24-50(25-23-48)30-37-26-32-8-4-5-9-34(32)29-51(37)46(55)41-18-17-39(57-3)28-45(41)52-31-42(40-10-6-7-11-44(40)52)47(56)53(35-12-15-38(54)16-13-35)36-14-19-43-33(27-36)20-21-49(43)2/h4-21,27-28,31,37,54H,22-26,29-30H2,1-3H3/t37-/m0/s1
InChIKeyHJFQXVDCRGSXME-QNGWXLTQSA-N
XLogP7.63
TPSA86.42 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500758.92
LogP ≤ 57.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-(4-hydroxyphenyl)-1-[5-methoxy-2-[(3S)-3-[(4-methylpiperazin-1-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-(1-methylindol-5-yl)indole-3-carboxamide?
The IUPAC name of N-(4-hydroxyphenyl)-1-[5-methoxy-2-[(3S)-3-[(4-methylpiperazin-1-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-(1-methylindol-5-yl)indole-3-carboxamide (CID 90645960) is N-(4-hydroxyphenyl)-1-[5-methoxy-2-[(3S)-3-[(4-methylpiperazin-1-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-(1-methylindol-5-yl)indole-3-carboxamide.
What is the SMILES notation for N-(4-hydroxyphenyl)-1-[5-methoxy-2-[(3S)-3-[(4-methylpiperazin-1-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-(1-methylindol-5-yl)indole-3-carboxamide?
The canonical SMILES for N-(4-hydroxyphenyl)-1-[5-methoxy-2-[(3S)-3-[(4-methylpiperazin-1-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-(1-methylindol-5-yl)indole-3-carboxamide is COc1ccc(C(=O)N2Cc3ccccc3C[C@H]2CN2CCN(C)CC2)c(-n2cc(C(=O)N(c3ccc(O)cc3)c3ccc4c(ccn4C)c3)c3ccccc32)c1.
What is the InChIKey of N-(4-hydroxyphenyl)-1-[5-methoxy-2-[(3S)-3-[(4-methylpiperazin-1-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-(1-methylindol-5-yl)indole-3-carboxamide?
The InChIKey is HJFQXVDCRGSXME-QNGWXLTQSA-N. The full InChI is InChI=1S/C47H46N6O4/c1-48-22-24-50(25-23-48)30-37-26-32-8-4-5-9-34(32)29-51(37)46(55)41-18-17-39(57-3)28-45(41)52-31-42(40-10-6-7-11-44(40)52)47(56)53(35-12-15-38(54)16-13-35)36-14-19-43-33(27-36)20-21-49(43)2/h4-21,27-28,31,37,54H,22-26,29-30H2,1-3H3/t37-/m0/s1.
What are the key properties of N-(4-hydroxyphenyl)-1-[5-methoxy-2-[(3S)-3-[(4-methylpiperazin-1-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-(1-methylindol-5-yl)indole-3-carboxamide?
N-(4-hydroxyphenyl)-1-[5-methoxy-2-[(3S)-3-[(4-methylpiperazin-1-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-(1-methylindol-5-yl)indole-3-carboxamide has a molecular weight of 758.92 g/mol, XLogP of 7.63, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-hydroxyphenyl)-1-[5-methoxy-2-[(3S)-3-[(4-methylpiperazin-1-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-(1-methylindol-5-yl)indole-3-carboxamide is sourced from PubChem (CID 90645960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).