(3S)-N-(pyridin-2-ylmethyl)-1-(6-pyrrolidin-1-ylsulfonylquinolin-2-yl)piperidine-3-carboxamide

C25H29N5O3S — CID 92888283

IUPAC(3S)-N-(pyridin-2-ylmethyl)-1-(6-pyrrolidin-1-ylsulfonylquinolin-2-yl)piperidine-3-carboxamide
SMILESO=C(NCc1ccccn1)[C@H]1CCCN(c2ccc3cc(S(=O)(=O)N4CCCC4)ccc3n2)C1
InChIInChI=1S/C25H29N5O3S/c31-25(27-17-21-7-1-2-12-26-21)20-6-5-13-29(18-20)24-11-8-19-16-22(9-10-23(19)28-24)34(32,33)30-14-3-4-15-30/h1-2,7-12,16,20H,3-6,13-15,17-18H2,(H,27,31)/t20-/m0/s1
InChIKeyHGNILJVIJUWVLX-FQEVSTJZSA-N
MW479.61 g/mol
LogP2.95
Rot. Bonds6

About (3S)-N-(pyridin-2-ylmethyl)-1-(6-pyrrolidin-1-ylsulfonylquinolin-2-yl)piperidine-3-carboxamide

(3S)-N-(pyridin-2-ylmethyl)-1-(6-pyrrolidin-1-ylsulfonylquinolin-2-yl)piperidine-3-carboxamide (PubChem CID 92888283) has the molecular formula C25H29N5O3S and a molecular weight of 479.61 g/mol. Its IUPAC name is (3S)-N-(pyridin-2-ylmethyl)-1-(6-pyrrolidin-1-ylsulfonylquinolin-2-yl)piperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-(pyridin-2-ylmethyl)-1-(6-pyrrolidin-1-ylsulfonylquinolin-2-yl)piperidine-3-carboxamide
PubChem CID92888283
Molecular FormulaC25H29N5O3S
Molecular Weight479.61 g/mol
Exact Mass479.20
IUPAC Name(3S)-N-(pyridin-2-ylmethyl)-1-(6-pyrrolidin-1-ylsulfonylquinolin-2-yl)piperidine-3-carboxamide
SMILESO=C(NCc1ccccn1)[C@H]1CCCN(c2ccc3cc(S(=O)(=O)N4CCCC4)ccc3n2)C1
InChIInChI=1S/C25H29N5O3S/c31-25(27-17-21-7-1-2-12-26-21)20-6-5-13-29(18-20)24-11-8-19-16-22(9-10-23(19)28-24)34(32,33)30-14-3-4-15-30/h1-2,7-12,16,20H,3-6,13-15,17-18H2,(H,27,31)/t20-/m0/s1
InChIKeyHGNILJVIJUWVLX-FQEVSTJZSA-N
XLogP2.95
TPSA95.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.61
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(3S)-N-[(2-chlorophenyl)methyl]-1-(6-piperidin-1-ylsulfonylquinolin-2-yl)piperidine-3-carboxamide
CID 92867049
(3S)-N-[(4-fluorophenyl)methyl]-1-(6-pyrrolidin-1-ylsulfonylquinolin-2-yl)piperidine-3-carboxamide
CID 92888309
(3R)-N-[(4-fluorophenyl)methyl]-1-(6-pyrrolidin-1-ylsulfonylquinolin-2-yl)piperidine-3-carboxamide
CID 92888308
(3R)-N-(2-phenylethyl)-1-(6-pyrrolidin-1-ylsulfonylquinolin-2-yl)piperidine-3-carboxamide
CID 92893353
N-(furan-2-ylmethyl)-1-(6-piperidin-1-ylsulfonylquinolin-2-yl)piperidine-3-carboxamide
CID 50769372
(3R)-N-cyclooctyl-1-(6-pyrrolidin-1-ylsulfonylquinolin-2-yl)piperidine-3-carboxamide
CID 92888286
N-phenyl-1-(6-piperidin-1-ylsulfonylquinolin-2-yl)piperidine-3-carboxamide
CID 50769456
(3S)-1-(6-pyrrolidin-1-ylsulfonylquinolin-2-yl)piperidine-3-carboxylic acid
CID 92863878
(3S)-N-[(2-methylphenyl)methyl]-1-(6-morpholin-4-ylsulfonylquinolin-2-yl)piperidine-3-carboxamide
CID 92888441
(3R)-N-(1,3-benzodioxol-5-ylmethyl)-1-(6-pyrrolidin-1-ylsulfonylquinolin-2-yl)piperidine-3-carboxamide
CID 92888296
(3R)-1-(6-piperidin-1-ylsulfonylquinolin-2-yl)-N-(1,3-thiazol-2-yl)piperidine-3-carboxamide
CID 92888330
1-naphthalen-2-ylsulfonyl-N-(pyridin-2-ylmethyl)piperidine-4-carboxamide
CID 2985293

Frequently Asked Questions

What is the IUPAC name of (3S)-N-(pyridin-2-ylmethyl)-1-(6-pyrrolidin-1-ylsulfonylquinolin-2-yl)piperidine-3-carboxamide?
The IUPAC name of (3S)-N-(pyridin-2-ylmethyl)-1-(6-pyrrolidin-1-ylsulfonylquinolin-2-yl)piperidine-3-carboxamide (CID 92888283) is (3S)-N-(pyridin-2-ylmethyl)-1-(6-pyrrolidin-1-ylsulfonylquinolin-2-yl)piperidine-3-carboxamide.
What is the SMILES notation for (3S)-N-(pyridin-2-ylmethyl)-1-(6-pyrrolidin-1-ylsulfonylquinolin-2-yl)piperidine-3-carboxamide?
The canonical SMILES for (3S)-N-(pyridin-2-ylmethyl)-1-(6-pyrrolidin-1-ylsulfonylquinolin-2-yl)piperidine-3-carboxamide is O=C(NCc1ccccn1)[C@H]1CCCN(c2ccc3cc(S(=O)(=O)N4CCCC4)ccc3n2)C1.
What is the InChIKey of (3S)-N-(pyridin-2-ylmethyl)-1-(6-pyrrolidin-1-ylsulfonylquinolin-2-yl)piperidine-3-carboxamide?
The InChIKey is HGNILJVIJUWVLX-FQEVSTJZSA-N. The full InChI is InChI=1S/C25H29N5O3S/c31-25(27-17-21-7-1-2-12-26-21)20-6-5-13-29(18-20)24-11-8-19-16-22(9-10-23(19)28-24)34(32,33)30-14-3-4-15-30/h1-2,7-12,16,20H,3-6,13-15,17-18H2,(H,27,31)/t20-/m0/s1.
What are the key properties of (3S)-N-(pyridin-2-ylmethyl)-1-(6-pyrrolidin-1-ylsulfonylquinolin-2-yl)piperidine-3-carboxamide?
(3S)-N-(pyridin-2-ylmethyl)-1-(6-pyrrolidin-1-ylsulfonylquinolin-2-yl)piperidine-3-carboxamide has a molecular weight of 479.61 g/mol, XLogP of 2.95, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-(pyridin-2-ylmethyl)-1-(6-pyrrolidin-1-ylsulfonylquinolin-2-yl)piperidine-3-carboxamide is sourced from PubChem (CID 92888283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).