N-butyl-N-(4-hydroxyphenyl)-1-[6-[(3S)-3-[(4-methylpiperazin-1-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]indole-3-carboxamide

C42H45N5O5 — CID 90646225

IUPACN-butyl-N-(4-hydroxyphenyl)-1-[6-[(3S)-3-[(4-methylpiperazin-1-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]indole-3-carboxamide
SMILESCCCCN(C(=O)c1cn(-c2cc3c(cc2C(=O)N2Cc4ccccc4C[C@H]2CN2CCN(C)CC2)OCO3)c2ccccc12)c1ccc(O)cc1
InChIInChI=1S/C42H45N5O5/c1-3-4-17-45(31-13-15-33(48)16-14-31)42(50)36-27-47(37-12-8-7-11-34(36)37)38-24-40-39(51-28-52-40)23-35(38)41(49)46-25-30-10-6-5-9-29(30)22-32(46)26-44-20-18-43(2)19-21-44/h5-16,23-24,27,32,48H,3-4,17-22,25-26,28H2,1-2H3/t32-/m0/s1
InChIKeyRVEPUKBFLFCFPC-YTTGMZPUSA-N
MW699.85 g/mol
LogP6.33
Rot. Bonds9

About N-butyl-N-(4-hydroxyphenyl)-1-[6-[(3S)-3-[(4-methylpiperazin-1-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]indole-3-carboxamide

N-butyl-N-(4-hydroxyphenyl)-1-[6-[(3S)-3-[(4-methylpiperazin-1-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]indole-3-carboxamide (PubChem CID 90646225) has the molecular formula C42H45N5O5 and a molecular weight of 699.85 g/mol. Its IUPAC name is N-butyl-N-(4-hydroxyphenyl)-1-[6-[(3S)-3-[(4-methylpiperazin-1-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]indole-3-carboxamide.

Molecular Properties

Compound NameN-butyl-N-(4-hydroxyphenyl)-1-[6-[(3S)-3-[(4-methylpiperazin-1-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]indole-3-carboxamide
PubChem CID90646225
Molecular FormulaC42H45N5O5
Molecular Weight699.85 g/mol
Exact Mass699.34
IUPAC NameN-butyl-N-(4-hydroxyphenyl)-1-[6-[(3S)-3-[(4-methylpiperazin-1-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]indole-3-carboxamide
SMILESCCCCN(C(=O)c1cn(-c2cc3c(cc2C(=O)N2Cc4ccccc4C[C@H]2CN2CCN(C)CC2)OCO3)c2ccccc12)c1ccc(O)cc1
InChIInChI=1S/C42H45N5O5/c1-3-4-17-45(31-13-15-33(48)16-14-31)42(50)36-27-47(37-12-8-7-11-34(36)37)38-24-40-39(51-28-52-40)23-35(38)41(49)46-25-30-10-6-5-9-29(30)22-32(46)26-44-20-18-43(2)19-21-44/h5-16,23-24,27,32,48H,3-4,17-22,25-26,28H2,1-2H3/t32-/m0/s1
InChIKeyRVEPUKBFLFCFPC-YTTGMZPUSA-N
XLogP6.33
TPSA90.72 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500699.85
LogP ≤ 56.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-butyl-N-(4-hydroxyphenyl)-1-[6-[(3S)-3-[(4-methylpiperazin-1-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]indole-3-carboxamide?
The IUPAC name of N-butyl-N-(4-hydroxyphenyl)-1-[6-[(3S)-3-[(4-methylpiperazin-1-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]indole-3-carboxamide (CID 90646225) is N-butyl-N-(4-hydroxyphenyl)-1-[6-[(3S)-3-[(4-methylpiperazin-1-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]indole-3-carboxamide.
What is the SMILES notation for N-butyl-N-(4-hydroxyphenyl)-1-[6-[(3S)-3-[(4-methylpiperazin-1-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]indole-3-carboxamide?
The canonical SMILES for N-butyl-N-(4-hydroxyphenyl)-1-[6-[(3S)-3-[(4-methylpiperazin-1-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]indole-3-carboxamide is CCCCN(C(=O)c1cn(-c2cc3c(cc2C(=O)N2Cc4ccccc4C[C@H]2CN2CCN(C)CC2)OCO3)c2ccccc12)c1ccc(O)cc1.
What is the InChIKey of N-butyl-N-(4-hydroxyphenyl)-1-[6-[(3S)-3-[(4-methylpiperazin-1-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]indole-3-carboxamide?
The InChIKey is RVEPUKBFLFCFPC-YTTGMZPUSA-N. The full InChI is InChI=1S/C42H45N5O5/c1-3-4-17-45(31-13-15-33(48)16-14-31)42(50)36-27-47(37-12-8-7-11-34(36)37)38-24-40-39(51-28-52-40)23-35(38)41(49)46-25-30-10-6-5-9-29(30)22-32(46)26-44-20-18-43(2)19-21-44/h5-16,23-24,27,32,48H,3-4,17-22,25-26,28H2,1-2H3/t32-/m0/s1.
What are the key properties of N-butyl-N-(4-hydroxyphenyl)-1-[6-[(3S)-3-[(4-methylpiperazin-1-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]indole-3-carboxamide?
N-butyl-N-(4-hydroxyphenyl)-1-[6-[(3S)-3-[(4-methylpiperazin-1-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]indole-3-carboxamide has a molecular weight of 699.85 g/mol, XLogP of 6.33, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-N-(4-hydroxyphenyl)-1-[6-[(3S)-3-[(4-methylpiperazin-1-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]indole-3-carboxamide is sourced from PubChem (CID 90646225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).