2-[[(2R)-1-[1-[(4-chloro-3-methylphenyl)methyl]piperidin-4-yl]-5-oxopyrrolidine-2-carbonyl]amino]-6-ethylpyridine-4-carboxylic acid

C26H31ClN4O4 — CID 59534473

IUPAC2-[[(2R)-1-[1-[(4-chloro-3-methylphenyl)methyl]piperidin-4-yl]-5-oxopyrrolidine-2-carbonyl]amino]-6-ethylpyridine-4-carboxylic acid
SMILESCCc1cc(C(=O)O)cc(NC(=O)[C@H]2CCC(=O)N2C2CCN(Cc3ccc(Cl)c(C)c3)CC2)n1
InChIInChI=1S/C26H31ClN4O4/c1-3-19-13-18(26(34)35)14-23(28-19)29-25(33)22-6-7-24(32)31(22)20-8-10-30(11-9-20)15-17-4-5-21(27)16(2)12-17/h4-5,12-14,20,22H,3,6-11,15H2,1-2H3,(H,34,35)(H,28,29,33)/t22-/m1/s1
InChIKeyVQHSEBQHGYABPQ-JOCHJYFZSA-N
MW499.01 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-ethylpyridine-4-carboxylic acid

2-[[(2R)-1-[1-[(4-chloro-3-methylphenyl)methyl]piperidin-4-yl]-5-oxopyrrolidine-2-carbonyl]amino]-6-ethylpyridine-4-carboxylic acid (PubChem CID 59534473) has the molecular formula C26H31ClN4O4 and a molecular weight of 499.01 g/mol. Its IUPAC name is 2-[[(2R)-1-[1-[(4-chloro-3-methylphenyl)methyl]piperidin-4-yl]-5-oxopyrrolidine-2-carbonyl]amino]-6-ethylpyridine-4-carboxylic acid.

Molecular Properties

Compound Name2-[[(2R)-1-[1-[(4-chloro-3-methylphenyl)methyl]piperidin-4-yl]-5-oxopyrrolidine-2-carbonyl]amino]-6-ethylpyridine-4-carboxylic acid
PubChem CID59534473
Molecular FormulaC26H31ClN4O4
Molecular Weight499.01 g/mol
Exact Mass498.20
IUPAC Name2-[[(2R)-1-[1-[(4-chloro-3-methylphenyl)methyl]piperidin-4-yl]-5-oxopyrrolidine-2-carbonyl]amino]-6-ethylpyridine-4-carboxylic acid
SMILESCCc1cc(C(=O)O)cc(NC(=O)[C@H]2CCC(=O)N2C2CCN(Cc3ccc(Cl)c(C)c3)CC2)n1
InChIInChI=1S/C26H31ClN4O4/c1-3-19-13-18(26(34)35)14-23(28-19)29-25(33)22-6-7-24(32)31(22)20-8-10-30(11-9-20)15-17-4-5-21(27)16(2)12-17/h4-5,12-14,20,22H,3,6-11,15H2,1-2H3,(H,34,35)(H,28,29,33)/t22-/m1/s1
InChIKeyVQHSEBQHGYABPQ-JOCHJYFZSA-N
XLogP3.90
TPSA102.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.01
LogP ≤ 53.90
H-Bond Donors ≤ 52
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-ethylpyridine-4-carboxylic acid?
The IUPAC name of 2-[[(2R)-1-[1-[(4-chloro-3-methylphenyl)methyl]piperidin-4-yl]-5-oxopyrrolidine-2-carbonyl]amino]-6-ethylpyridine-4-carboxylic acid (CID 59534473) is 2-[[(2R)-1-[1-[(4-chloro-3-methylphenyl)methyl]piperidin-4-yl]-5-oxopyrrolidine-2-carbonyl]amino]-6-ethylpyridine-4-carboxylic acid.
What is the SMILES notation for 2-[[(2R)-1-[1-[(4-chloro-3-methylphenyl)methyl]piperidin-4-yl]-5-oxopyrrolidine-2-carbonyl]amino]-6-ethylpyridine-4-carboxylic acid?
The canonical SMILES for 2-[[(2R)-1-[1-[(4-chloro-3-methylphenyl)methyl]piperidin-4-yl]-5-oxopyrrolidine-2-carbonyl]amino]-6-ethylpyridine-4-carboxylic acid is CCc1cc(C(=O)O)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-ethylpyridine-4-carboxylic acid?
The InChIKey is VQHSEBQHGYABPQ-JOCHJYFZSA-N. The full InChI is InChI=1S/C26H31ClN4O4/c1-3-19-13-18(26(34)35)14-23(28-19)29-25(33)22-6-7-24(32)31(22)20-8-10-30(11-9-20)15-17-4-5-21(27)16(2)12-17/h4-5,12-14,20,22H,3,6-11,15H2,1-2H3,(H,34,35)(H,28,29,33)/t22-/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-ethylpyridine-4-carboxylic acid?
2-[[(2R)-1-[1-[(4-chloro-3-methylphenyl)methyl]piperidin-4-yl]-5-oxopyrrolidine-2-carbonyl]amino]-6-ethylpyridine-4-carboxylic acid has a molecular weight of 499.01 g/mol, XLogP of 3.90, 7 rotatable bonds, 2 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-ethylpyridine-4-carboxylic acid is sourced from PubChem (CID 59534473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).