1-[6-methoxy-3-(4-methylsulfonylpiperazine-1-carbonyl)quinolin-4-yl]-4-phenylpiperidine-4-carbonitrile

C28H31N5O4S — CID 142581589

IUPAC1-[6-methoxy-3-(4-methylsulfonylpiperazine-1-carbonyl)quinolin-4-yl]-4-phenylpiperidine-4-carbonitrile
SMILESCOc1ccc2ncc(C(=O)N3CCN(S(C)(=O)=O)CC3)c(N3CCC(C#N)(c4ccccc4)CC3)c2c1
InChIInChI=1S/C28H31N5O4S/c1-37-22-8-9-25-23(18-22)26(31-12-10-28(20-29,11-13-31)21-6-4-3-5-7-21)24(19-30-25)27(34)32-14-16-33(17-15-32)38(2,35)36/h3-9,18-19H,10-17H2,1-2H3
InChIKeyLXZPTKHHMFQKBR-UHFFFAOYSA-N
MW533.65 g/mol
LogP3.02
Rot. Bonds5

About 1-[6-methoxy-3-(4-methylsulfonylpiperazine-1-carbonyl)quinolin-4-yl]-4-phenylpiperidine-4-carbonitrile

1-[6-methoxy-3-(4-methylsulfonylpiperazine-1-carbonyl)quinolin-4-yl]-4-phenylpiperidine-4-carbonitrile (PubChem CID 142581589) has the molecular formula C28H31N5O4S and a molecular weight of 533.65 g/mol. Its IUPAC name is 1-[6-methoxy-3-(4-methylsulfonylpiperazine-1-carbonyl)quinolin-4-yl]-4-phenylpiperidine-4-carbonitrile.

Molecular Properties

Compound Name1-[6-methoxy-3-(4-methylsulfonylpiperazine-1-carbonyl)quinolin-4-yl]-4-phenylpiperidine-4-carbonitrile
PubChem CID142581589
Molecular FormulaC28H31N5O4S
Molecular Weight533.65 g/mol
Exact Mass533.21
IUPAC Name1-[6-methoxy-3-(4-methylsulfonylpiperazine-1-carbonyl)quinolin-4-yl]-4-phenylpiperidine-4-carbonitrile
SMILESCOc1ccc2ncc(C(=O)N3CCN(S(C)(=O)=O)CC3)c(N3CCC(C#N)(c4ccccc4)CC3)c2c1
InChIInChI=1S/C28H31N5O4S/c1-37-22-8-9-25-23(18-22)26(31-12-10-28(20-29,11-13-31)21-6-4-3-5-7-21)24(19-30-25)27(34)32-14-16-33(17-15-32)38(2,35)36/h3-9,18-19H,10-17H2,1-2H3
InChIKeyLXZPTKHHMFQKBR-UHFFFAOYSA-N
XLogP3.02
TPSA106.84 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.65
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

5-Methoxy-9H-quinolino[4,3,2-de][1,10]phenanthrolin-9-one
CID 388732
1-[4-[7-Methoxy-3-(4-methylsulfonylpiperazine-1-carbonyl)quinolin-4-yl]phenyl]cyclopropane-1-carbonitrile
CID 142581224
1-[4-[6-Methoxy-3-(4-methylsulfonylpiperazine-1-carbonyl)quinolin-4-yl]phenyl]cyclopropane-1-carbonitrile
CID 142581300
Cyclopropyl-[4-[4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-6-methoxyquinoline-3-carbonyl]piperazin-1-yl]methanone
CID 142581364
1-[7-Methoxy-3-(4-methylsulfonylpiperazine-1-carbonyl)quinolin-4-yl]-4-phenylpiperidine-4-carbonitrile
CID 142581464
[4-(3-Methoxybenzyl)piperazin-1-yl][6-methyl-2-(pyridin-4-yl)quinolin-4-yl]methanone
CID 1261545
2-(3-Isopropoxyphenyl)-4-{[4-(methylsulfonyl)-1-piperazinyl]carbonyl}quinoline
CID 1261736
(4-Ethylphenyl)[4-(4-ethylpiperazin-1-yl)-6-methoxyquinolin-3-yl]methanone
CID 5640144
[6-Ethoxy-4-(4-ethylpiperazin-1-yl)quinolin-3-yl]-(4-methoxyphenyl)methanone
CID 7183662
N-(trans-4-(2-(8-methoxy-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinolin-3-yl)ethyl)cyclohexyl)quinoline-4-carboxamide
CID 44406616
N-(trans-4-(2-(8-methoxy-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinolin-3-yl)ethyl)cyclohexyl)quinoline-3-carboxamide
CID 44406640
N-(trans-4-(2-(8-methoxy-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinolin-3-yl)ethyl)cyclohexyl)quinoline-8-carboxamide
CID 44406735

Frequently Asked Questions

What is the IUPAC name of 1-[6-methoxy-3-(4-methylsulfonylpiperazine-1-carbonyl)quinolin-4-yl]-4-phenylpiperidine-4-carbonitrile?
The IUPAC name of 1-[6-methoxy-3-(4-methylsulfonylpiperazine-1-carbonyl)quinolin-4-yl]-4-phenylpiperidine-4-carbonitrile (CID 142581589) is 1-[6-methoxy-3-(4-methylsulfonylpiperazine-1-carbonyl)quinolin-4-yl]-4-phenylpiperidine-4-carbonitrile.
What is the SMILES notation for 1-[6-methoxy-3-(4-methylsulfonylpiperazine-1-carbonyl)quinolin-4-yl]-4-phenylpiperidine-4-carbonitrile?
The canonical SMILES for 1-[6-methoxy-3-(4-methylsulfonylpiperazine-1-carbonyl)quinolin-4-yl]-4-phenylpiperidine-4-carbonitrile is COc1ccc2ncc(C(=O)N3CCN(S(C)(=O)=O)CC3)c(N3CCC(C#N)(c4ccccc4)CC3)c2c1.
What is the InChIKey of 1-[6-methoxy-3-(4-methylsulfonylpiperazine-1-carbonyl)quinolin-4-yl]-4-phenylpiperidine-4-carbonitrile?
The InChIKey is LXZPTKHHMFQKBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N5O4S/c1-37-22-8-9-25-23(18-22)26(31-12-10-28(20-29,11-13-31)21-6-4-3-5-7-21)24(19-30-25)27(34)32-14-16-33(17-15-32)38(2,35)36/h3-9,18-19H,10-17H2,1-2H3.
What are the key properties of 1-[6-methoxy-3-(4-methylsulfonylpiperazine-1-carbonyl)quinolin-4-yl]-4-phenylpiperidine-4-carbonitrile?
1-[6-methoxy-3-(4-methylsulfonylpiperazine-1-carbonyl)quinolin-4-yl]-4-phenylpiperidine-4-carbonitrile has a molecular weight of 533.65 g/mol, XLogP of 3.02, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-methoxy-3-(4-methylsulfonylpiperazine-1-carbonyl)quinolin-4-yl]-4-phenylpiperidine-4-carbonitrile is sourced from PubChem (CID 142581589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).