(1S)-1-[1-[(4-chloro-3-methylphenyl)methyl]piperidin-4-yl]-N-[6-methyl-4-(pyrrolidine-1-carbonyl)-2-pyridinyl]-3-oxo-2H-isoindole-1-carboxamide

C33H36ClN5O3 — CID 168869454

IUPAC(1S)-1-[1-[(4-chloro-3-methylphenyl)methyl]piperidin-4-yl]-N-[6-methyl-4-(pyrrolidine-1-carbonyl)-2-pyridinyl]-3-oxo-2H-isoindole-1-carboxamide
SMILESCc1cc(C(=O)N2CCCC2)cc(NC(=O)[C@@]2(C3CCN(Cc4ccc(Cl)c(C)c4)CC3)NC(=O)c3ccccc32)n1
InChIInChI=1S/C33H36ClN5O3/c1-21-17-23(9-10-28(21)34)20-38-15-11-25(12-16-38)33(27-8-4-3-7-26(27)30(40)37-33)32(42)36-29-19-24(18-22(2)35-29)31(41)39-13-5-6-14-39/h3-4,7-10,17-19,25H,5-6,11-16,20H2,1-2H3,(H,37,40)(H,35,36,42)/t33-/m0/s1
InChIKeyPBJDLCLDKQJARK-XIFFEERXSA-N
MW586.14 g/mol
LogP5.08
Rot. Bonds6

About (1S)-1-[1-[(4-chloro-3-methylphenyl)methyl]piperidin-4-yl]-N-[6-methyl-4-(pyrrolidine-1-carbonyl)-2-pyridinyl]-3-oxo-2H-isoindole-1-carboxamide

(1S)-1-[1-[(4-chloro-3-methylphenyl)methyl]piperidin-4-yl]-N-[6-methyl-4-(pyrrolidine-1-carbonyl)-2-pyridinyl]-3-oxo-2H-isoindole-1-carboxamide (PubChem CID 168869454) has the molecular formula C33H36ClN5O3 and a molecular weight of 586.14 g/mol. Its IUPAC name is (1S)-1-[1-[(4-chloro-3-methylphenyl)methyl]piperidin-4-yl]-N-[6-methyl-4-(pyrrolidine-1-carbonyl)-2-pyridinyl]-3-oxo-2H-isoindole-1-carboxamide.

Molecular Properties

Compound Name(1S)-1-[1-[(4-chloro-3-methylphenyl)methyl]piperidin-4-yl]-N-[6-methyl-4-(pyrrolidine-1-carbonyl)-2-pyridinyl]-3-oxo-2H-isoindole-1-carboxamide
PubChem CID168869454
Molecular FormulaC33H36ClN5O3
Molecular Weight586.14 g/mol
Exact Mass585.25
IUPAC Name(1S)-1-[1-[(4-chloro-3-methylphenyl)methyl]piperidin-4-yl]-N-[6-methyl-4-(pyrrolidine-1-carbonyl)-2-pyridinyl]-3-oxo-2H-isoindole-1-carboxamide
SMILESCc1cc(C(=O)N2CCCC2)cc(NC(=O)[C@@]2(C3CCN(Cc4ccc(Cl)c(C)c4)CC3)NC(=O)c3ccccc32)n1
InChIInChI=1S/C33H36ClN5O3/c1-21-17-23(9-10-28(21)34)20-38-15-11-25(12-16-38)33(27-8-4-3-7-26(27)30(40)37-33)32(42)36-29-19-24(18-22(2)35-29)31(41)39-13-5-6-14-39/h3-4,7-10,17-19,25H,5-6,11-16,20H2,1-2H3,(H,37,40)(H,35,36,42)/t33-/m0/s1
InChIKeyPBJDLCLDKQJARK-XIFFEERXSA-N
XLogP5.08
TPSA94.64 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.14
LogP ≤ 55.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (1S)-1-[1-[(4-chloro-3-methylphenyl)methyl]piperidin-4-yl]-N-[6-methyl-4-(pyrrolidine-1-carbonyl)-2-pyridinyl]-3-oxo-2H-isoindole-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S)-1-[1-[(4-chloro-3-methylphenyl)methyl]piperidin-4-yl]-N-[6-methyl-4-(pyrrolidine-1-carbonyl)-2-pyridinyl]-3-oxo-2H-isoindole-1-carboxamide?
The IUPAC name of (1S)-1-[1-[(4-chloro-3-methylphenyl)methyl]piperidin-4-yl]-N-[6-methyl-4-(pyrrolidine-1-carbonyl)-2-pyridinyl]-3-oxo-2H-isoindole-1-carboxamide (CID 168869454) is (1S)-1-[1-[(4-chloro-3-methylphenyl)methyl]piperidin-4-yl]-N-[6-methyl-4-(pyrrolidine-1-carbonyl)-2-pyridinyl]-3-oxo-2H-isoindole-1-carboxamide.
What is the SMILES notation for (1S)-1-[1-[(4-chloro-3-methylphenyl)methyl]piperidin-4-yl]-N-[6-methyl-4-(pyrrolidine-1-carbonyl)-2-pyridinyl]-3-oxo-2H-isoindole-1-carboxamide?
The canonical SMILES for (1S)-1-[1-[(4-chloro-3-methylphenyl)methyl]piperidin-4-yl]-N-[6-methyl-4-(pyrrolidine-1-carbonyl)-2-pyridinyl]-3-oxo-2H-isoindole-1-carboxamide is Cc1cc(C(=O)N2CCCC2)cc(NC(=O)[C@@]2(C3CCN(Cc4ccc(Cl)c(C)c4)CC3)NC(=O)c3ccccc32)n1.
What is the InChIKey of (1S)-1-[1-[(4-chloro-3-methylphenyl)methyl]piperidin-4-yl]-N-[6-methyl-4-(pyrrolidine-1-carbonyl)-2-pyridinyl]-3-oxo-2H-isoindole-1-carboxamide?
The InChIKey is PBJDLCLDKQJARK-XIFFEERXSA-N. The full InChI is InChI=1S/C33H36ClN5O3/c1-21-17-23(9-10-28(21)34)20-38-15-11-25(12-16-38)33(27-8-4-3-7-26(27)30(40)37-33)32(42)36-29-19-24(18-22(2)35-29)31(41)39-13-5-6-14-39/h3-4,7-10,17-19,25H,5-6,11-16,20H2,1-2H3,(H,37,40)(H,35,36,42)/t33-/m0/s1.
What are the key properties of (1S)-1-[1-[(4-chloro-3-methylphenyl)methyl]piperidin-4-yl]-N-[6-methyl-4-(pyrrolidine-1-carbonyl)-2-pyridinyl]-3-oxo-2H-isoindole-1-carboxamide?
(1S)-1-[1-[(4-chloro-3-methylphenyl)methyl]piperidin-4-yl]-N-[6-methyl-4-(pyrrolidine-1-carbonyl)-2-pyridinyl]-3-oxo-2H-isoindole-1-carboxamide has a molecular weight of 586.14 g/mol, XLogP of 5.08, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[1-[(4-chloro-3-methylphenyl)methyl]piperidin-4-yl]-N-[6-methyl-4-(pyrrolidine-1-carbonyl)-2-pyridinyl]-3-oxo-2H-isoindole-1-carboxamide is sourced from PubChem (CID 168869454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).