(3S,4S)-3-(6-chloro-1H-indol-3-yl)-2-[(4-chlorophenyl)methyl]-N-[2-(4-methylpiperazin-1-yl)ethyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxamide

C32H33Cl2N5O2 — CID 24936079

IUPAC(3S,4S)-3-(6-chloro-1H-indol-3-yl)-2-[(4-chlorophenyl)methyl]-N-[2-(4-methylpiperazin-1-yl)ethyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
SMILESCN1CCN(CCNC(=O)[C@H]2c3ccccc3C(=O)N(Cc3ccc(Cl)cc3)[C@@H]2c2c[nH]c3cc(Cl)ccc23)CC1
InChIInChI=1S/C32H33Cl2N5O2/c1-37-14-16-38(17-15-37)13-12-35-31(40)29-25-4-2-3-5-26(25)32(41)39(20-21-6-8-22(33)9-7-21)30(29)27-19-36-28-18-23(34)10-11-24(27)28/h2-11,18-19,29-30,36H,12-17,20H2,1H3,(H,35,40)/t29-,30+/m0/s1
InChIKeySTXIATKXBRTSLG-XZWHSSHBSA-N
MW590.56 g/mol
LogP5.32
Rot. Bonds7

About (3S,4S)-3-(6-chloro-1H-indol-3-yl)-2-[(4-chlorophenyl)methyl]-N-[2-(4-methylpiperazin-1-yl)ethyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxamide

(3S,4S)-3-(6-chloro-1H-indol-3-yl)-2-[(4-chlorophenyl)methyl]-N-[2-(4-methylpiperazin-1-yl)ethyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxamide (PubChem CID 24936079) has the molecular formula C32H33Cl2N5O2 and a molecular weight of 590.56 g/mol. Its IUPAC name is (3S,4S)-3-(6-chloro-1H-indol-3-yl)-2-[(4-chlorophenyl)methyl]-N-[2-(4-methylpiperazin-1-yl)ethyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxamide.

Molecular Properties

Compound Name(3S,4S)-3-(6-chloro-1H-indol-3-yl)-2-[(4-chlorophenyl)methyl]-N-[2-(4-methylpiperazin-1-yl)ethyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
PubChem CID24936079
Molecular FormulaC32H33Cl2N5O2
Molecular Weight590.56 g/mol
Exact Mass589.20
IUPAC Name(3S,4S)-3-(6-chloro-1H-indol-3-yl)-2-[(4-chlorophenyl)methyl]-N-[2-(4-methylpiperazin-1-yl)ethyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
SMILESCN1CCN(CCNC(=O)[C@H]2c3ccccc3C(=O)N(Cc3ccc(Cl)cc3)[C@@H]2c2c[nH]c3cc(Cl)ccc23)CC1
InChIInChI=1S/C32H33Cl2N5O2/c1-37-14-16-38(17-15-37)13-12-35-31(40)29-25-4-2-3-5-26(25)32(41)39(20-21-6-8-22(33)9-7-21)30(29)27-19-36-28-18-23(34)10-11-24(27)28/h2-11,18-19,29-30,36H,12-17,20H2,1H3,(H,35,40)/t29-,30+/m0/s1
InChIKeySTXIATKXBRTSLG-XZWHSSHBSA-N
XLogP5.32
TPSA71.68 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.56
LogP ≤ 55.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (3S,4S)-3-(6-chloro-1H-indol-3-yl)-2-[(4-chlorophenyl)methyl]-N-[2-(4-methylpiperazin-1-yl)ethyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-3-(6-chloro-1H-indol-3-yl)-2-[(4-chlorophenyl)methyl]-N-[2-(4-methylpiperazin-1-yl)ethyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxamide?
The IUPAC name of (3S,4S)-3-(6-chloro-1H-indol-3-yl)-2-[(4-chlorophenyl)methyl]-N-[2-(4-methylpiperazin-1-yl)ethyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxamide (CID 24936079) is (3S,4S)-3-(6-chloro-1H-indol-3-yl)-2-[(4-chlorophenyl)methyl]-N-[2-(4-methylpiperazin-1-yl)ethyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxamide.
What is the SMILES notation for (3S,4S)-3-(6-chloro-1H-indol-3-yl)-2-[(4-chlorophenyl)methyl]-N-[2-(4-methylpiperazin-1-yl)ethyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxamide?
The canonical SMILES for (3S,4S)-3-(6-chloro-1H-indol-3-yl)-2-[(4-chlorophenyl)methyl]-N-[2-(4-methylpiperazin-1-yl)ethyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxamide is CN1CCN(CCNC(=O)[C@H]2c3ccccc3C(=O)N(Cc3ccc(Cl)cc3)[C@@H]2c2c[nH]c3cc(Cl)ccc23)CC1.
What is the InChIKey of (3S,4S)-3-(6-chloro-1H-indol-3-yl)-2-[(4-chlorophenyl)methyl]-N-[2-(4-methylpiperazin-1-yl)ethyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxamide?
The InChIKey is STXIATKXBRTSLG-XZWHSSHBSA-N. The full InChI is InChI=1S/C32H33Cl2N5O2/c1-37-14-16-38(17-15-37)13-12-35-31(40)29-25-4-2-3-5-26(25)32(41)39(20-21-6-8-22(33)9-7-21)30(29)27-19-36-28-18-23(34)10-11-24(27)28/h2-11,18-19,29-30,36H,12-17,20H2,1H3,(H,35,40)/t29-,30+/m0/s1.
What are the key properties of (3S,4S)-3-(6-chloro-1H-indol-3-yl)-2-[(4-chlorophenyl)methyl]-N-[2-(4-methylpiperazin-1-yl)ethyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxamide?
(3S,4S)-3-(6-chloro-1H-indol-3-yl)-2-[(4-chlorophenyl)methyl]-N-[2-(4-methylpiperazin-1-yl)ethyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxamide has a molecular weight of 590.56 g/mol, XLogP of 5.32, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-3-(6-chloro-1H-indol-3-yl)-2-[(4-chlorophenyl)methyl]-N-[2-(4-methylpiperazin-1-yl)ethyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxamide is sourced from PubChem (CID 24936079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).