[4-(4-methylquinolin-2-yl)piperazin-1-yl]-(5-methylsulfonyl-2-piperidin-1-ylphenyl)methanone

C27H32N4O3S — CID 59706404

IUPAC[4-(4-methylquinolin-2-yl)piperazin-1-yl]-(5-methylsulfonyl-2-piperidin-1-ylphenyl)methanone
SMILESCc1cc(N2CCN(C(=O)c3cc(S(C)(=O)=O)ccc3N3CCCCC3)CC2)nc2ccccc12
InChIInChI=1S/C27H32N4O3S/c1-20-18-26(28-24-9-5-4-8-22(20)24)30-14-16-31(17-15-30)27(32)23-19-21(35(2,33)34)10-11-25(23)29-12-6-3-7-13-29/h4-5,8-11,18-19H,3,6-7,12-17H2,1-2H3
InChIKeyBOUSVVUZTDLFGO-UHFFFAOYSA-N
MW492.65 g/mol
LogP3.90
Rot. Bonds4

About [4-(4-methylquinolin-2-yl)piperazin-1-yl]-(5-methylsulfonyl-2-piperidin-1-ylphenyl)methanone

[4-(4-methylquinolin-2-yl)piperazin-1-yl]-(5-methylsulfonyl-2-piperidin-1-ylphenyl)methanone (PubChem CID 59706404) has the molecular formula C27H32N4O3S and a molecular weight of 492.65 g/mol. Its IUPAC name is [4-(4-methylquinolin-2-yl)piperazin-1-yl]-(5-methylsulfonyl-2-piperidin-1-ylphenyl)methanone.

Molecular Properties

Compound Name[4-(4-methylquinolin-2-yl)piperazin-1-yl]-(5-methylsulfonyl-2-piperidin-1-ylphenyl)methanone
PubChem CID59706404
Molecular FormulaC27H32N4O3S
Molecular Weight492.65 g/mol
Exact Mass492.22
IUPAC Name[4-(4-methylquinolin-2-yl)piperazin-1-yl]-(5-methylsulfonyl-2-piperidin-1-ylphenyl)methanone
SMILESCc1cc(N2CCN(C(=O)c3cc(S(C)(=O)=O)ccc3N3CCCCC3)CC2)nc2ccccc12
InChIInChI=1S/C27H32N4O3S/c1-20-18-26(28-24-9-5-4-8-22(20)24)30-14-16-31(17-15-30)27(32)23-19-21(35(2,33)34)10-11-25(23)29-12-6-3-7-13-29/h4-5,8-11,18-19H,3,6-7,12-17H2,1-2H3
InChIKeyBOUSVVUZTDLFGO-UHFFFAOYSA-N
XLogP3.90
TPSA73.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.65
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(2-bromophenyl)-[4-(4-methylquinolin-2-yl)piperazin-1-yl]methanone
CID 108765029
(2-fluorophenyl)-[4-(4-methylquinolin-2-yl)piperazin-1-yl]methanone
CID 108765021
(5-methylsulfonyl-2-piperidin-1-ylphenyl)-[4-(5-nitro-2-pyridinyl)piperazin-1-yl]methanone
CID 59706463
2-[4-(4-methylquinolin-2-yl)piperazin-1-yl]-3-pyrrolidin-1-ylquinoxaline
CID 108777261
[4-(4-methylquinolin-2-yl)piperazin-1-yl]-(5-methylthiophen-2-yl)methanone
CID 60526988
(5-ethylsulfonyl-2-pyrrolidin-1-ylphenyl)-[4-(2-fluoro-4-methylsulfonylphenyl)piperazin-1-yl]methanone
CID 59793525
1-methyl-5-[4-(4-methylquinolin-2-yl)piperazine-1-carbonyl]pyrazole-4-carboxylic acid
CID 29096210
3-methyl-1-[4-(4-methylquinolin-2-yl)piperazin-1-yl]butan-1-one
CID 108765024
[4-(4-methylquinolin-2-yl)piperazin-1-yl]-(5-methyl-1-quinolin-2-ylpyrazol-4-yl)methanone
CID 108810889
4-(4-methylquinolin-2-yl)-N-propan-2-ylpiperazine-1-carboxamide;hydrochloride
CID 45370344
3-fluoro-4-[4-(5-methylsulfonyl-2-pyrrolidin-1-ylbenzoyl)piperazin-1-yl]benzonitrile
CID 59793707
N,N-diethyl-3-(4-phenylpiperazine-1-carbonyl)-4-pyrrolidin-1-ylbenzenesulfonamide
CID 29198849

Frequently Asked Questions

What is the IUPAC name of [4-(4-methylquinolin-2-yl)piperazin-1-yl]-(5-methylsulfonyl-2-piperidin-1-ylphenyl)methanone?
The IUPAC name of [4-(4-methylquinolin-2-yl)piperazin-1-yl]-(5-methylsulfonyl-2-piperidin-1-ylphenyl)methanone (CID 59706404) is [4-(4-methylquinolin-2-yl)piperazin-1-yl]-(5-methylsulfonyl-2-piperidin-1-ylphenyl)methanone.
What is the SMILES notation for [4-(4-methylquinolin-2-yl)piperazin-1-yl]-(5-methylsulfonyl-2-piperidin-1-ylphenyl)methanone?
The canonical SMILES for [4-(4-methylquinolin-2-yl)piperazin-1-yl]-(5-methylsulfonyl-2-piperidin-1-ylphenyl)methanone is Cc1cc(N2CCN(C(=O)c3cc(S(C)(=O)=O)ccc3N3CCCCC3)CC2)nc2ccccc12.
What is the InChIKey of [4-(4-methylquinolin-2-yl)piperazin-1-yl]-(5-methylsulfonyl-2-piperidin-1-ylphenyl)methanone?
The InChIKey is BOUSVVUZTDLFGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N4O3S/c1-20-18-26(28-24-9-5-4-8-22(20)24)30-14-16-31(17-15-30)27(32)23-19-21(35(2,33)34)10-11-25(23)29-12-6-3-7-13-29/h4-5,8-11,18-19H,3,6-7,12-17H2,1-2H3.
What are the key properties of [4-(4-methylquinolin-2-yl)piperazin-1-yl]-(5-methylsulfonyl-2-piperidin-1-ylphenyl)methanone?
[4-(4-methylquinolin-2-yl)piperazin-1-yl]-(5-methylsulfonyl-2-piperidin-1-ylphenyl)methanone has a molecular weight of 492.65 g/mol, XLogP of 3.90, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-methylquinolin-2-yl)piperazin-1-yl]-(5-methylsulfonyl-2-piperidin-1-ylphenyl)methanone is sourced from PubChem (CID 59706404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).