N,N-dibutyl-1-[2-[(3S)-3-[(4-methylpiperazin-1-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[(2-phenylsulfanylacetyl)amino]phenyl]indole-3-carboxamide

C47H56N6O3S — CID 121362803

IUPACN,N-dibutyl-1-[2-[(3S)-3-[(4-methylpiperazin-1-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[(2-phenylsulfanylacetyl)amino]phenyl]indole-3-carboxamide
SMILESCCCCN(CCCC)C(=O)c1cn(-c2ccc(NC(=O)CSc3ccccc3)cc2C(=O)N2Cc3ccccc3C[C@H]2CN2CCN(C)CC2)c2ccccc12
InChIInChI=1S/C47H56N6O3S/c1-4-6-23-51(24-7-5-2)46(55)42-33-53(43-20-14-13-19-40(42)43)44-22-21-37(48-45(54)34-57-39-17-9-8-10-18-39)30-41(44)47(56)52-31-36-16-12-11-15-35(36)29-38(52)32-50-27-25-49(3)26-28-50/h8-22,30,33,38H,4-7,23-29,31-32,34H2,1-3H3,(H,48,54)/t38-/m0/s1
InChIKeyOXDOPXGPUDLCAA-LHEWISCISA-N
MW785.07 g/mol
LogP8.22
Rot. Bonds15

About N,N-dibutyl-1-[2-[(3S)-3-[(4-methylpiperazin-1-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[(2-phenylsulfanylacetyl)amino]phenyl]indole-3-carboxamide

N,N-dibutyl-1-[2-[(3S)-3-[(4-methylpiperazin-1-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[(2-phenylsulfanylacetyl)amino]phenyl]indole-3-carboxamide (PubChem CID 121362803) has the molecular formula C47H56N6O3S and a molecular weight of 785.07 g/mol. Its IUPAC name is N,N-dibutyl-1-[2-[(3S)-3-[(4-methylpiperazin-1-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[(2-phenylsulfanylacetyl)amino]phenyl]indole-3-carboxamide.

Molecular Properties

Compound NameN,N-dibutyl-1-[2-[(3S)-3-[(4-methylpiperazin-1-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[(2-phenylsulfanylacetyl)amino]phenyl]indole-3-carboxamide
PubChem CID121362803
Molecular FormulaC47H56N6O3S
Molecular Weight785.07 g/mol
Exact Mass784.41
IUPAC NameN,N-dibutyl-1-[2-[(3S)-3-[(4-methylpiperazin-1-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[(2-phenylsulfanylacetyl)amino]phenyl]indole-3-carboxamide
SMILESCCCCN(CCCC)C(=O)c1cn(-c2ccc(NC(=O)CSc3ccccc3)cc2C(=O)N2Cc3ccccc3C[C@H]2CN2CCN(C)CC2)c2ccccc12
InChIInChI=1S/C47H56N6O3S/c1-4-6-23-51(24-7-5-2)46(55)42-33-53(43-20-14-13-19-40(42)43)44-22-21-37(48-45(54)34-57-39-17-9-8-10-18-39)30-41(44)47(56)52-31-36-16-12-11-15-35(36)29-38(52)32-50-27-25-49(3)26-28-50/h8-22,30,33,38H,4-7,23-29,31-32,34H2,1-3H3,(H,48,54)/t38-/m0/s1
InChIKeyOXDOPXGPUDLCAA-LHEWISCISA-N
XLogP8.22
TPSA81.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500785.07
LogP ≤ 58.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N,N-dibutyl-1-[2-[(3S)-3-[(4-methylpiperazin-1-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[(2-phenylsulfanylacetyl)amino]phenyl]indole-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N,N-dibutyl-1-[2-[(3S)-3-[(4-methylpiperazin-1-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[(2-phenylsulfanylacetyl)amino]phenyl]indole-3-carboxamide?
The IUPAC name of N,N-dibutyl-1-[2-[(3S)-3-[(4-methylpiperazin-1-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[(2-phenylsulfanylacetyl)amino]phenyl]indole-3-carboxamide (CID 121362803) is N,N-dibutyl-1-[2-[(3S)-3-[(4-methylpiperazin-1-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[(2-phenylsulfanylacetyl)amino]phenyl]indole-3-carboxamide.
What is the SMILES notation for N,N-dibutyl-1-[2-[(3S)-3-[(4-methylpiperazin-1-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[(2-phenylsulfanylacetyl)amino]phenyl]indole-3-carboxamide?
The canonical SMILES for N,N-dibutyl-1-[2-[(3S)-3-[(4-methylpiperazin-1-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[(2-phenylsulfanylacetyl)amino]phenyl]indole-3-carboxamide is CCCCN(CCCC)C(=O)c1cn(-c2ccc(NC(=O)CSc3ccccc3)cc2C(=O)N2Cc3ccccc3C[C@H]2CN2CCN(C)CC2)c2ccccc12.
What is the InChIKey of N,N-dibutyl-1-[2-[(3S)-3-[(4-methylpiperazin-1-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[(2-phenylsulfanylacetyl)amino]phenyl]indole-3-carboxamide?
The InChIKey is OXDOPXGPUDLCAA-LHEWISCISA-N. The full InChI is InChI=1S/C47H56N6O3S/c1-4-6-23-51(24-7-5-2)46(55)42-33-53(43-20-14-13-19-40(42)43)44-22-21-37(48-45(54)34-57-39-17-9-8-10-18-39)30-41(44)47(56)52-31-36-16-12-11-15-35(36)29-38(52)32-50-27-25-49(3)26-28-50/h8-22,30,33,38H,4-7,23-29,31-32,34H2,1-3H3,(H,48,54)/t38-/m0/s1.
What are the key properties of N,N-dibutyl-1-[2-[(3S)-3-[(4-methylpiperazin-1-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[(2-phenylsulfanylacetyl)amino]phenyl]indole-3-carboxamide?
N,N-dibutyl-1-[2-[(3S)-3-[(4-methylpiperazin-1-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[(2-phenylsulfanylacetyl)amino]phenyl]indole-3-carboxamide has a molecular weight of 785.07 g/mol, XLogP of 8.22, 15 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dibutyl-1-[2-[(3S)-3-[(4-methylpiperazin-1-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[(2-phenylsulfanylacetyl)amino]phenyl]indole-3-carboxamide is sourced from PubChem (CID 121362803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).