N-[(7-chloro-4-oxo-1H-quinolin-3-yl)-phenylmethyl]-6-(4-methylsulfonylpiperidin-1-yl)pyridine-3-carboxamide

C28H27ClN4O4S — CID 123588831

IUPACN-[(7-chloro-4-oxo-1H-quinolin-3-yl)-phenylmethyl]-6-(4-methylsulfonylpiperidin-1-yl)pyridine-3-carboxamide
SMILESCS(=O)(=O)C1CCN(c2ccc(C(=O)NC(c3ccccc3)c3c[nH]c4cc(Cl)ccc4c3=O)cn2)CC1
InChIInChI=1S/C28H27ClN4O4S/c1-38(36,37)21-11-13-33(14-12-21)25-10-7-19(16-31-25)28(35)32-26(18-5-3-2-4-6-18)23-17-30-24-15-20(29)8-9-22(24)27(23)34/h2-10,15-17,21,26H,11-14H2,1H3,(H,30,34)(H,32,35)
InChIKeyNVIGJQYWXJZMIR-UHFFFAOYSA-N
MW551.07 g/mol
LogP4.11
Rot. Bonds6

About N-[(7-chloro-4-oxo-1H-quinolin-3-yl)-phenylmethyl]-6-(4-methylsulfonylpiperidin-1-yl)pyridine-3-carboxamide

N-[(7-chloro-4-oxo-1H-quinolin-3-yl)-phenylmethyl]-6-(4-methylsulfonylpiperidin-1-yl)pyridine-3-carboxamide (PubChem CID 123588831) has the molecular formula C28H27ClN4O4S and a molecular weight of 551.07 g/mol. Its IUPAC name is N-[(7-chloro-4-oxo-1H-quinolin-3-yl)-phenylmethyl]-6-(4-methylsulfonylpiperidin-1-yl)pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[(7-chloro-4-oxo-1H-quinolin-3-yl)-phenylmethyl]-6-(4-methylsulfonylpiperidin-1-yl)pyridine-3-carboxamide
PubChem CID123588831
Molecular FormulaC28H27ClN4O4S
Molecular Weight551.07 g/mol
Exact Mass550.14
IUPAC NameN-[(7-chloro-4-oxo-1H-quinolin-3-yl)-phenylmethyl]-6-(4-methylsulfonylpiperidin-1-yl)pyridine-3-carboxamide
SMILESCS(=O)(=O)C1CCN(c2ccc(C(=O)NC(c3ccccc3)c3c[nH]c4cc(Cl)ccc4c3=O)cn2)CC1
InChIInChI=1S/C28H27ClN4O4S/c1-38(36,37)21-11-13-33(14-12-21)25-10-7-19(16-31-25)28(35)32-26(18-5-3-2-4-6-18)23-17-30-24-15-20(29)8-9-22(24)27(23)34/h2-10,15-17,21,26H,11-14H2,1H3,(H,30,34)(H,32,35)
InChIKeyNVIGJQYWXJZMIR-UHFFFAOYSA-N
XLogP4.11
TPSA112.23 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.07
LogP ≤ 54.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

6-(4-aminopiperidin-1-yl)-N-[(7-chloro-4-oxo-1H-quinolin-3-yl)-phenylmethyl]pyridine-3-carboxamide
CID 123500701
N-[(7-chloro-4-oxo-1H-quinolin-3-yl)-phenylmethyl]-6-(dimethylamino)pyridine-3-carboxamide
CID 71208528
N-[(7-chloro-4-oxo-1H-quinolin-3-yl)-phenylmethyl]-3,5-difluorobenzamide
CID 71208128
N-[(7-chloro-4-oxo-1H-quinolin-3-yl)-phenylmethyl]-2-piperidin-1-yl-1,3-thiazole-5-carboxamide
CID 123327721
N-[(7-chloro-4-oxo-1-phenylquinolin-3-yl)methyl]-6-(4-methylsulfonylpiperidin-1-yl)pyridine-3-carboxamide
CID 71217358
N-[(7-chloro-4-oxo-1H-quinolin-3-yl)-phenylmethyl]pyrrolidine-1-carboxamide
CID 123871770
(2-morpholin-4-yl-1,3-thiazol-5-yl) N-[(7-chloro-4-oxo-1H-quinolin-3-yl)-phenylmethyl]carbamate
CID 118597198
(1-methylpyrazol-4-yl) N-[(7-chloro-4-oxo-1H-quinolin-3-yl)-phenylmethyl]carbamate
CID 118597244
methyl 4-[[(7-chloro-4-oxo-1H-quinolin-3-yl)-phenylmethyl]carbamoylamino]cyclohexane-1-carboxylate
CID 71208737
tert-butyl 3-[[(7-chloro-4-oxo-1H-quinolin-3-yl)-phenylmethyl]carbamoyl]pyrrolidine-1-carboxylate
CID 71208614
N-benzhydryl-6-(2,6-dimethylmorpholin-4-yl)pyridine-3-carboxamide
CID 43071668
tert-butyl N-[4-[[(7-chloro-4-oxo-1H-quinolin-3-yl)-phenylmethyl]carbamoylamino]cyclohexyl]carbamate
CID 71208469

Frequently Asked Questions

What is the IUPAC name of N-[(7-chloro-4-oxo-1H-quinolin-3-yl)-phenylmethyl]-6-(4-methylsulfonylpiperidin-1-yl)pyridine-3-carboxamide?
The IUPAC name of N-[(7-chloro-4-oxo-1H-quinolin-3-yl)-phenylmethyl]-6-(4-methylsulfonylpiperidin-1-yl)pyridine-3-carboxamide (CID 123588831) is N-[(7-chloro-4-oxo-1H-quinolin-3-yl)-phenylmethyl]-6-(4-methylsulfonylpiperidin-1-yl)pyridine-3-carboxamide.
What is the SMILES notation for N-[(7-chloro-4-oxo-1H-quinolin-3-yl)-phenylmethyl]-6-(4-methylsulfonylpiperidin-1-yl)pyridine-3-carboxamide?
The canonical SMILES for N-[(7-chloro-4-oxo-1H-quinolin-3-yl)-phenylmethyl]-6-(4-methylsulfonylpiperidin-1-yl)pyridine-3-carboxamide is CS(=O)(=O)C1CCN(c2ccc(C(=O)NC(c3ccccc3)c3c[nH]c4cc(Cl)ccc4c3=O)cn2)CC1.
What is the InChIKey of N-[(7-chloro-4-oxo-1H-quinolin-3-yl)-phenylmethyl]-6-(4-methylsulfonylpiperidin-1-yl)pyridine-3-carboxamide?
The InChIKey is NVIGJQYWXJZMIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27ClN4O4S/c1-38(36,37)21-11-13-33(14-12-21)25-10-7-19(16-31-25)28(35)32-26(18-5-3-2-4-6-18)23-17-30-24-15-20(29)8-9-22(24)27(23)34/h2-10,15-17,21,26H,11-14H2,1H3,(H,30,34)(H,32,35).
What are the key properties of N-[(7-chloro-4-oxo-1H-quinolin-3-yl)-phenylmethyl]-6-(4-methylsulfonylpiperidin-1-yl)pyridine-3-carboxamide?
N-[(7-chloro-4-oxo-1H-quinolin-3-yl)-phenylmethyl]-6-(4-methylsulfonylpiperidin-1-yl)pyridine-3-carboxamide has a molecular weight of 551.07 g/mol, XLogP of 4.11, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(7-chloro-4-oxo-1H-quinolin-3-yl)-phenylmethyl]-6-(4-methylsulfonylpiperidin-1-yl)pyridine-3-carboxamide is sourced from PubChem (CID 123588831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).