2-[[(2R)-1-[1-[(4-chloro-3-methylphenyl)methyl]piperidin-4-yl]-5-oxopyrrolidine-2-carbonyl]amino]-N,6-dimethyl-N-propan-2-ylpyridine-4-carboxamide

C29H38ClN5O3 — CID 67114949

IUPAC2-[[(2R)-1-[1-[(4-chloro-3-methylphenyl)methyl]piperidin-4-yl]-5-oxopyrrolidine-2-carbonyl]amino]-N,6-dimethyl-N-propan-2-ylpyridine-4-carboxamide
SMILESCc1cc(C(=O)N(C)C(C)C)cc(NC(=O)[C@H]2CCC(=O)N2C2CCN(Cc3ccc(Cl)c(C)c3)CC2)n1
InChIInChI=1S/C29H38ClN5O3/c1-18(2)33(5)29(38)22-15-20(4)31-26(16-22)32-28(37)25-8-9-27(36)35(25)23-10-12-34(13-11-23)17-21-6-7-24(30)19(3)14-21/h6-7,14-16,18,23,25H,8-13,17H2,1-5H3,(H,31,32,37)/t25-/m1/s1
InChIKeyDYNUOWFKWPVKKC-RUZDIDTESA-N
MW540.11 g/mol
LogP4.43
Rot. Bonds7

About 2-[[(2R)-1-[1-[(4-chloro-3-methylphenyl)methyl]piperidin-4-yl]-5-oxopyrrolidine-2-carbonyl]amino]-N,6-dimethyl-N-propan-2-ylpyridine-4-carboxamide

2-[[(2R)-1-[1-[(4-chloro-3-methylphenyl)methyl]piperidin-4-yl]-5-oxopyrrolidine-2-carbonyl]amino]-N,6-dimethyl-N-propan-2-ylpyridine-4-carboxamide (PubChem CID 67114949) has the molecular formula C29H38ClN5O3 and a molecular weight of 540.11 g/mol. Its IUPAC name is 2-[[(2R)-1-[1-[(4-chloro-3-methylphenyl)methyl]piperidin-4-yl]-5-oxopyrrolidine-2-carbonyl]amino]-N,6-dimethyl-N-propan-2-ylpyridine-4-carboxamide.

Molecular Properties

Compound Name2-[[(2R)-1-[1-[(4-chloro-3-methylphenyl)methyl]piperidin-4-yl]-5-oxopyrrolidine-2-carbonyl]amino]-N,6-dimethyl-N-propan-2-ylpyridine-4-carboxamide
PubChem CID67114949
Molecular FormulaC29H38ClN5O3
Molecular Weight540.11 g/mol
Exact Mass539.27
IUPAC Name2-[[(2R)-1-[1-[(4-chloro-3-methylphenyl)methyl]piperidin-4-yl]-5-oxopyrrolidine-2-carbonyl]amino]-N,6-dimethyl-N-propan-2-ylpyridine-4-carboxamide
SMILESCc1cc(C(=O)N(C)C(C)C)cc(NC(=O)[C@H]2CCC(=O)N2C2CCN(Cc3ccc(Cl)c(C)c3)CC2)n1
InChIInChI=1S/C29H38ClN5O3/c1-18(2)33(5)29(38)22-15-20(4)31-26(16-22)32-28(37)25-8-9-27(36)35(25)23-10-12-34(13-11-23)17-21-6-7-24(30)19(3)14-21/h6-7,14-16,18,23,25H,8-13,17H2,1-5H3,(H,31,32,37)/t25-/m1/s1
InChIKeyDYNUOWFKWPVKKC-RUZDIDTESA-N
XLogP4.43
TPSA85.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.11
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[(2R)-1-[1-[(4-chloro-3-methylphenyl)methyl]piperidin-4-yl]-5-oxopyrrolidine-2-carbonyl]amino]-N,6-dimethyl-N-propan-2-ylpyridine-4-carboxamide?
The IUPAC name of 2-[[(2R)-1-[1-[(4-chloro-3-methylphenyl)methyl]piperidin-4-yl]-5-oxopyrrolidine-2-carbonyl]amino]-N,6-dimethyl-N-propan-2-ylpyridine-4-carboxamide (CID 67114949) is 2-[[(2R)-1-[1-[(4-chloro-3-methylphenyl)methyl]piperidin-4-yl]-5-oxopyrrolidine-2-carbonyl]amino]-N,6-dimethyl-N-propan-2-ylpyridine-4-carboxamide.
What is the SMILES notation for 2-[[(2R)-1-[1-[(4-chloro-3-methylphenyl)methyl]piperidin-4-yl]-5-oxopyrrolidine-2-carbonyl]amino]-N,6-dimethyl-N-propan-2-ylpyridine-4-carboxamide?
The canonical SMILES for 2-[[(2R)-1-[1-[(4-chloro-3-methylphenyl)methyl]piperidin-4-yl]-5-oxopyrrolidine-2-carbonyl]amino]-N,6-dimethyl-N-propan-2-ylpyridine-4-carboxamide is Cc1cc(C(=O)N(C)C(C)C)cc(NC(=O)[C@H]2CCC(=O)N2C2CCN(Cc3ccc(Cl)c(C)c3)CC2)n1.
What is the InChIKey of 2-[[(2R)-1-[1-[(4-chloro-3-methylphenyl)methyl]piperidin-4-yl]-5-oxopyrrolidine-2-carbonyl]amino]-N,6-dimethyl-N-propan-2-ylpyridine-4-carboxamide?
The InChIKey is DYNUOWFKWPVKKC-RUZDIDTESA-N. The full InChI is InChI=1S/C29H38ClN5O3/c1-18(2)33(5)29(38)22-15-20(4)31-26(16-22)32-28(37)25-8-9-27(36)35(25)23-10-12-34(13-11-23)17-21-6-7-24(30)19(3)14-21/h6-7,14-16,18,23,25H,8-13,17H2,1-5H3,(H,31,32,37)/t25-/m1/s1.
What are the key properties of 2-[[(2R)-1-[1-[(4-chloro-3-methylphenyl)methyl]piperidin-4-yl]-5-oxopyrrolidine-2-carbonyl]amino]-N,6-dimethyl-N-propan-2-ylpyridine-4-carboxamide?
2-[[(2R)-1-[1-[(4-chloro-3-methylphenyl)methyl]piperidin-4-yl]-5-oxopyrrolidine-2-carbonyl]amino]-N,6-dimethyl-N-propan-2-ylpyridine-4-carboxamide has a molecular weight of 540.11 g/mol, XLogP of 4.43, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2R)-1-[1-[(4-chloro-3-methylphenyl)methyl]piperidin-4-yl]-5-oxopyrrolidine-2-carbonyl]amino]-N,6-dimethyl-N-propan-2-ylpyridine-4-carboxamide is sourced from PubChem (CID 67114949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).