1-[5-chloro-2-[(3S)-3-[(4-methylpiperazin-1-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N,N-diphenylindole-3-carboxamide;dihydrochloride

C43H42Cl3N5O2 — CID 121362900

IUPAC1-[5-chloro-2-[(3S)-3-[(4-methylpiperazin-1-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N,N-diphenylindole-3-carboxamide;dihydrochloride
SMILESCN1CCN(C[C@@H]2Cc3ccccc3CN2C(=O)c2ccc(Cl)cc2-n2cc(C(=O)N(c3ccccc3)c3ccccc3)c3ccccc32)CC1.Cl.Cl
InChIInChI=1S/C43H40ClN5O2.2ClH/c1-45-22-24-46(25-23-45)29-36-26-31-12-8-9-13-32(31)28-47(36)42(50)38-21-20-33(44)27-41(38)48-30-39(37-18-10-11-19-40(37)48)43(51)49(34-14-4-2-5-15-34)35-16-6-3-7-17-35;;/h2-21,27,30,36H,22-26,28-29H2,1H3;2*1H/t36-;;/m0../s1
InChIKeyHADQQAHVNQENFB-HOHWTZPFSA-N
MW767.20 g/mol
LogP8.92
Rot. Bonds7

About 1-[5-chloro-2-[(3S)-3-[(4-methylpiperazin-1-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N,N-diphenylindole-3-carboxamide;dihydrochloride

1-[5-chloro-2-[(3S)-3-[(4-methylpiperazin-1-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N,N-diphenylindole-3-carboxamide;dihydrochloride (PubChem CID 121362900) has the molecular formula C43H42Cl3N5O2 and a molecular weight of 767.20 g/mol. Its IUPAC name is 1-[5-chloro-2-[(3S)-3-[(4-methylpiperazin-1-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N,N-diphenylindole-3-carboxamide;dihydrochloride.

Molecular Properties

Compound Name1-[5-chloro-2-[(3S)-3-[(4-methylpiperazin-1-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N,N-diphenylindole-3-carboxamide;dihydrochloride
PubChem CID121362900
Molecular FormulaC43H42Cl3N5O2
Molecular Weight767.20 g/mol
Exact Mass765.24
IUPAC Name1-[5-chloro-2-[(3S)-3-[(4-methylpiperazin-1-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N,N-diphenylindole-3-carboxamide;dihydrochloride
SMILESCN1CCN(C[C@@H]2Cc3ccccc3CN2C(=O)c2ccc(Cl)cc2-n2cc(C(=O)N(c3ccccc3)c3ccccc3)c3ccccc32)CC1.Cl.Cl
InChIInChI=1S/C43H40ClN5O2.2ClH/c1-45-22-24-46(25-23-45)29-36-26-31-12-8-9-13-32(31)28-47(36)42(50)38-21-20-33(44)27-41(38)48-30-39(37-18-10-11-19-40(37)48)43(51)49(34-14-4-2-5-15-34)35-16-6-3-7-17-35;;/h2-21,27,30,36H,22-26,28-29H2,1H3;2*1H/t36-;;/m0../s1
InChIKeyHADQQAHVNQENFB-HOHWTZPFSA-N
XLogP8.92
TPSA52.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500767.20
LogP ≤ 58.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[5-chloro-2-[(3S)-3-[(4-methylpiperazin-1-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N,N-diphenylindole-3-carboxamide;dihydrochloride?
The IUPAC name of 1-[5-chloro-2-[(3S)-3-[(4-methylpiperazin-1-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N,N-diphenylindole-3-carboxamide;dihydrochloride (CID 121362900) is 1-[5-chloro-2-[(3S)-3-[(4-methylpiperazin-1-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N,N-diphenylindole-3-carboxamide;dihydrochloride.
What is the SMILES notation for 1-[5-chloro-2-[(3S)-3-[(4-methylpiperazin-1-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N,N-diphenylindole-3-carboxamide;dihydrochloride?
The canonical SMILES for 1-[5-chloro-2-[(3S)-3-[(4-methylpiperazin-1-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N,N-diphenylindole-3-carboxamide;dihydrochloride is CN1CCN(C[C@@H]2Cc3ccccc3CN2C(=O)c2ccc(Cl)cc2-n2cc(C(=O)N(c3ccccc3)c3ccccc3)c3ccccc32)CC1.Cl.Cl.
What is the InChIKey of 1-[5-chloro-2-[(3S)-3-[(4-methylpiperazin-1-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N,N-diphenylindole-3-carboxamide;dihydrochloride?
The InChIKey is HADQQAHVNQENFB-HOHWTZPFSA-N. The full InChI is InChI=1S/C43H40ClN5O2.2ClH/c1-45-22-24-46(25-23-45)29-36-26-31-12-8-9-13-32(31)28-47(36)42(50)38-21-20-33(44)27-41(38)48-30-39(37-18-10-11-19-40(37)48)43(51)49(34-14-4-2-5-15-34)35-16-6-3-7-17-35;;/h2-21,27,30,36H,22-26,28-29H2,1H3;2*1H/t36-;;/m0../s1.
What are the key properties of 1-[5-chloro-2-[(3S)-3-[(4-methylpiperazin-1-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N,N-diphenylindole-3-carboxamide;dihydrochloride?
1-[5-chloro-2-[(3S)-3-[(4-methylpiperazin-1-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N,N-diphenylindole-3-carboxamide;dihydrochloride has a molecular weight of 767.20 g/mol, XLogP of 8.92, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-chloro-2-[(3S)-3-[(4-methylpiperazin-1-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N,N-diphenylindole-3-carboxamide;dihydrochloride is sourced from PubChem (CID 121362900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).