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

C28H36ClN5O3 — CID 56965994

IUPAC2-[[(2R)-1-[1-[(4-chloro-3-methylphenyl)methyl]piperidin-4-yl]-5-oxopyrrolidine-2-carbonyl]amino]-6-ethyl-N,N-dimethylpyridine-4-carboxamide
SMILESCCc1cc(C(=O)N(C)C)cc(NC(=O)[C@H]2CCC(=O)N2C2CCN(Cc3ccc(Cl)c(C)c3)CC2)n1
InChIInChI=1S/C28H36ClN5O3/c1-5-21-15-20(28(37)32(3)4)16-25(30-21)31-27(36)24-8-9-26(35)34(24)22-10-12-33(13-11-22)17-19-6-7-23(29)18(2)14-19/h6-7,14-16,22,24H,5,8-13,17H2,1-4H3,(H,30,31,36)/t24-/m1/s1
InChIKeyPWECZSTXXURXCH-XMMPIXPASA-N
MW526.08 g/mol
LogP3.90
Rot. Bonds7

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

2-[[(2R)-1-[1-[(4-chloro-3-methylphenyl)methyl]piperidin-4-yl]-5-oxopyrrolidine-2-carbonyl]amino]-6-ethyl-N,N-dimethylpyridine-4-carboxamide (PubChem CID 56965994) has the molecular formula C28H36ClN5O3 and a molecular weight of 526.08 g/mol. Its IUPAC name is 2-[[(2R)-1-[1-[(4-chloro-3-methylphenyl)methyl]piperidin-4-yl]-5-oxopyrrolidine-2-carbonyl]amino]-6-ethyl-N,N-dimethylpyridine-4-carboxamide.

Molecular Properties

Compound Name2-[[(2R)-1-[1-[(4-chloro-3-methylphenyl)methyl]piperidin-4-yl]-5-oxopyrrolidine-2-carbonyl]amino]-6-ethyl-N,N-dimethylpyridine-4-carboxamide
PubChem CID56965994
Molecular FormulaC28H36ClN5O3
Molecular Weight526.08 g/mol
Exact Mass525.25
IUPAC Name2-[[(2R)-1-[1-[(4-chloro-3-methylphenyl)methyl]piperidin-4-yl]-5-oxopyrrolidine-2-carbonyl]amino]-6-ethyl-N,N-dimethylpyridine-4-carboxamide
SMILESCCc1cc(C(=O)N(C)C)cc(NC(=O)[C@H]2CCC(=O)N2C2CCN(Cc3ccc(Cl)c(C)c3)CC2)n1
InChIInChI=1S/C28H36ClN5O3/c1-5-21-15-20(28(37)32(3)4)16-25(30-21)31-27(36)24-8-9-26(35)34(24)22-10-12-33(13-11-22)17-19-6-7-23(29)18(2)14-19/h6-7,14-16,22,24H,5,8-13,17H2,1-4H3,(H,30,31,36)/t24-/m1/s1
InChIKeyPWECZSTXXURXCH-XMMPIXPASA-N
XLogP3.90
TPSA85.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.08
LogP ≤ 53.90
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]-6-ethyl-N,N-dimethylpyridine-4-carboxamide?
The IUPAC name of 2-[[(2R)-1-[1-[(4-chloro-3-methylphenyl)methyl]piperidin-4-yl]-5-oxopyrrolidine-2-carbonyl]amino]-6-ethyl-N,N-dimethylpyridine-4-carboxamide (CID 56965994) is 2-[[(2R)-1-[1-[(4-chloro-3-methylphenyl)methyl]piperidin-4-yl]-5-oxopyrrolidine-2-carbonyl]amino]-6-ethyl-N,N-dimethylpyridine-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]-6-ethyl-N,N-dimethylpyridine-4-carboxamide?
The canonical SMILES for 2-[[(2R)-1-[1-[(4-chloro-3-methylphenyl)methyl]piperidin-4-yl]-5-oxopyrrolidine-2-carbonyl]amino]-6-ethyl-N,N-dimethylpyridine-4-carboxamide is CCc1cc(C(=O)N(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]-6-ethyl-N,N-dimethylpyridine-4-carboxamide?
The InChIKey is PWECZSTXXURXCH-XMMPIXPASA-N. The full InChI is InChI=1S/C28H36ClN5O3/c1-5-21-15-20(28(37)32(3)4)16-25(30-21)31-27(36)24-8-9-26(35)34(24)22-10-12-33(13-11-22)17-19-6-7-23(29)18(2)14-19/h6-7,14-16,22,24H,5,8-13,17H2,1-4H3,(H,30,31,36)/t24-/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]-6-ethyl-N,N-dimethylpyridine-4-carboxamide?
2-[[(2R)-1-[1-[(4-chloro-3-methylphenyl)methyl]piperidin-4-yl]-5-oxopyrrolidine-2-carbonyl]amino]-6-ethyl-N,N-dimethylpyridine-4-carboxamide has a molecular weight of 526.08 g/mol, XLogP of 3.90, 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]-6-ethyl-N,N-dimethylpyridine-4-carboxamide is sourced from PubChem (CID 56965994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).