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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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).