3-(4-benzylpiperidine-1-carbonyl)-N-(4-methylphenyl)-4-quinolin-8-ylsulfonylpiperazine-1-carboxamide

C34H37N5O4S — CID 134085056

IUPAC3-(4-benzylpiperidine-1-carbonyl)-N-(4-methylphenyl)-4-quinolin-8-ylsulfonylpiperazine-1-carboxamide
SMILESCc1ccc(NC(=O)N2CCN(S(=O)(=O)c3cccc4cccnc34)C(C(=O)N3CCC(Cc4ccccc4)CC3)C2)cc1
InChIInChI=1S/C34H37N5O4S/c1-25-12-14-29(15-13-25)36-34(41)38-21-22-39(44(42,43)31-11-5-9-28-10-6-18-35-32(28)31)30(24-38)33(40)37-19-16-27(17-20-37)23-26-7-3-2-4-8-26/h2-15,18,27,30H,16-17,19-24H2,1H3,(H,36,41)
InChIKeyGQAHBUZPXTZDIJ-UHFFFAOYSA-N
MW611.77 g/mol
LogP4.93
Rot. Bonds6

About 3-(4-benzylpiperidine-1-carbonyl)-N-(4-methylphenyl)-4-quinolin-8-ylsulfonylpiperazine-1-carboxamide

3-(4-benzylpiperidine-1-carbonyl)-N-(4-methylphenyl)-4-quinolin-8-ylsulfonylpiperazine-1-carboxamide (PubChem CID 134085056) has the molecular formula C34H37N5O4S and a molecular weight of 611.77 g/mol. Its IUPAC name is 3-(4-benzylpiperidine-1-carbonyl)-N-(4-methylphenyl)-4-quinolin-8-ylsulfonylpiperazine-1-carboxamide.

Molecular Properties

Compound Name3-(4-benzylpiperidine-1-carbonyl)-N-(4-methylphenyl)-4-quinolin-8-ylsulfonylpiperazine-1-carboxamide
PubChem CID134085056
Molecular FormulaC34H37N5O4S
Molecular Weight611.77 g/mol
Exact Mass611.26
IUPAC Name3-(4-benzylpiperidine-1-carbonyl)-N-(4-methylphenyl)-4-quinolin-8-ylsulfonylpiperazine-1-carboxamide
SMILESCc1ccc(NC(=O)N2CCN(S(=O)(=O)c3cccc4cccnc34)C(C(=O)N3CCC(Cc4ccccc4)CC3)C2)cc1
InChIInChI=1S/C34H37N5O4S/c1-25-12-14-29(15-13-25)36-34(41)38-21-22-39(44(42,43)31-11-5-9-28-10-6-18-35-32(28)31)30(24-38)33(40)37-19-16-27(17-20-37)23-26-7-3-2-4-8-26/h2-15,18,27,30H,16-17,19-24H2,1H3,(H,36,41)
InChIKeyGQAHBUZPXTZDIJ-UHFFFAOYSA-N
XLogP4.93
TPSA102.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500611.77
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-N-(4-methoxyphenyl)-1-N-phenyl-4-quinolin-8-ylsulfonylpiperazine-1,3-dicarboxamide
CID 10347402
N-[4-(cyclopentylmethyl)phenyl]-4-[4-(quinolin-8-ylsulfonylamino)benzoyl]piperazine-1-carboxamide
CID 129042731
(4-phenylpiperazin-1-yl)-(1-quinolin-8-ylsulfonylpyrrolidin-2-yl)methanone
CID 5309053
N-(4-methylphenyl)-4-(quinolin-3-ylmethyl)piperidine-1-carboxamide
CID 158349781
4-benzyl-N-(4-phenylphenyl)piperidine-1-carboxamide
CID 108867010
8-(2-benzyl-4-cyclopropylpiperazin-1-yl)sulfonylquinoline
CID 90567332
4-benzyl-N-phenylpiperidine-1-carboxamide
CID 5064762
1-(4-benzylpiperidin-1-yl)-2-(quinolin-8-ylamino)ethanone
CID 109006353
(4-benzylpiperidin-1-yl)-[1-[4-(4-methylanilino)pyrimidin-2-yl]pyrrolidin-2-yl]methanone
CID 134797340
(2S)-4-[(2-methylpropan-2-yl)oxycarbonyl]-1-quinolin-8-ylsulfonylpiperazine-2-carboxylic acid
CID 68886387
N-(4-ethoxyphenyl)-3-(morpholine-4-carbonyl)-4-naphthalen-1-ylsulfonylpiperazine-1-carboxamide
CID 134085239
(2R)-4-[(2-methylpropan-2-yl)oxycarbonyl]-1-quinolin-8-ylsulfonylpiperazine-2-carboxylic acid;hydrochloride
CID 68885848

Frequently Asked Questions

What is the IUPAC name of 3-(4-benzylpiperidine-1-carbonyl)-N-(4-methylphenyl)-4-quinolin-8-ylsulfonylpiperazine-1-carboxamide?
The IUPAC name of 3-(4-benzylpiperidine-1-carbonyl)-N-(4-methylphenyl)-4-quinolin-8-ylsulfonylpiperazine-1-carboxamide (CID 134085056) is 3-(4-benzylpiperidine-1-carbonyl)-N-(4-methylphenyl)-4-quinolin-8-ylsulfonylpiperazine-1-carboxamide.
What is the SMILES notation for 3-(4-benzylpiperidine-1-carbonyl)-N-(4-methylphenyl)-4-quinolin-8-ylsulfonylpiperazine-1-carboxamide?
The canonical SMILES for 3-(4-benzylpiperidine-1-carbonyl)-N-(4-methylphenyl)-4-quinolin-8-ylsulfonylpiperazine-1-carboxamide is Cc1ccc(NC(=O)N2CCN(S(=O)(=O)c3cccc4cccnc34)C(C(=O)N3CCC(Cc4ccccc4)CC3)C2)cc1.
What is the InChIKey of 3-(4-benzylpiperidine-1-carbonyl)-N-(4-methylphenyl)-4-quinolin-8-ylsulfonylpiperazine-1-carboxamide?
The InChIKey is GQAHBUZPXTZDIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H37N5O4S/c1-25-12-14-29(15-13-25)36-34(41)38-21-22-39(44(42,43)31-11-5-9-28-10-6-18-35-32(28)31)30(24-38)33(40)37-19-16-27(17-20-37)23-26-7-3-2-4-8-26/h2-15,18,27,30H,16-17,19-24H2,1H3,(H,36,41).
What are the key properties of 3-(4-benzylpiperidine-1-carbonyl)-N-(4-methylphenyl)-4-quinolin-8-ylsulfonylpiperazine-1-carboxamide?
3-(4-benzylpiperidine-1-carbonyl)-N-(4-methylphenyl)-4-quinolin-8-ylsulfonylpiperazine-1-carboxamide has a molecular weight of 611.77 g/mol, XLogP of 4.93, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-benzylpiperidine-1-carbonyl)-N-(4-methylphenyl)-4-quinolin-8-ylsulfonylpiperazine-1-carboxamide is sourced from PubChem (CID 134085056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).