1-[4-[7-methoxy-3-(4-methylsulfonylpiperazine-1-carbonyl)quinolin-4-yl]phenyl]cyclopropane-1-carbonitrile

C26H26N4O4S — CID 142581224

IUPAC1-[4-[7-methoxy-3-(4-methylsulfonylpiperazine-1-carbonyl)quinolin-4-yl]phenyl]cyclopropane-1-carbonitrile
SMILESCOc1ccc2c(-c3ccc(C4(C#N)CC4)cc3)c(C(=O)N3CCN(S(C)(=O)=O)CC3)cnc2c1
InChIInChI=1S/C26H26N4O4S/c1-34-20-7-8-21-23(15-20)28-16-22(25(31)29-11-13-30(14-12-29)35(2,32)33)24(21)18-3-5-19(6-4-18)26(17-27)9-10-26/h3-8,15-16H,9-14H2,1-2H3
InChIKeyLTYICVOXPDVDMD-UHFFFAOYSA-N
MW490.59 g/mol
LogP3.18
Rot. Bonds5

About 1-[4-[7-methoxy-3-(4-methylsulfonylpiperazine-1-carbonyl)quinolin-4-yl]phenyl]cyclopropane-1-carbonitrile

1-[4-[7-methoxy-3-(4-methylsulfonylpiperazine-1-carbonyl)quinolin-4-yl]phenyl]cyclopropane-1-carbonitrile (PubChem CID 142581224) has the molecular formula C26H26N4O4S and a molecular weight of 490.59 g/mol. Its IUPAC name is 1-[4-[7-methoxy-3-(4-methylsulfonylpiperazine-1-carbonyl)quinolin-4-yl]phenyl]cyclopropane-1-carbonitrile.

Molecular Properties

Compound Name1-[4-[7-methoxy-3-(4-methylsulfonylpiperazine-1-carbonyl)quinolin-4-yl]phenyl]cyclopropane-1-carbonitrile
PubChem CID142581224
Molecular FormulaC26H26N4O4S
Molecular Weight490.59 g/mol
Exact Mass490.17
IUPAC Name1-[4-[7-methoxy-3-(4-methylsulfonylpiperazine-1-carbonyl)quinolin-4-yl]phenyl]cyclopropane-1-carbonitrile
SMILESCOc1ccc2c(-c3ccc(C4(C#N)CC4)cc3)c(C(=O)N3CCN(S(C)(=O)=O)CC3)cnc2c1
InChIInChI=1S/C26H26N4O4S/c1-34-20-7-8-21-23(15-20)28-16-22(25(31)29-11-13-30(14-12-29)35(2,32)33)24(21)18-3-5-19(6-4-18)26(17-27)9-10-26/h3-8,15-16H,9-14H2,1-2H3
InChIKeyLTYICVOXPDVDMD-UHFFFAOYSA-N
XLogP3.18
TPSA103.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.59
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[7-methoxy-3-(4-methylsulfonylpiperazine-1-carbonyl)quinolin-4-yl]phenyl]cyclopropane-1-carbonitrile?
The IUPAC name of 1-[4-[7-methoxy-3-(4-methylsulfonylpiperazine-1-carbonyl)quinolin-4-yl]phenyl]cyclopropane-1-carbonitrile (CID 142581224) is 1-[4-[7-methoxy-3-(4-methylsulfonylpiperazine-1-carbonyl)quinolin-4-yl]phenyl]cyclopropane-1-carbonitrile.
What is the SMILES notation for 1-[4-[7-methoxy-3-(4-methylsulfonylpiperazine-1-carbonyl)quinolin-4-yl]phenyl]cyclopropane-1-carbonitrile?
The canonical SMILES for 1-[4-[7-methoxy-3-(4-methylsulfonylpiperazine-1-carbonyl)quinolin-4-yl]phenyl]cyclopropane-1-carbonitrile is COc1ccc2c(-c3ccc(C4(C#N)CC4)cc3)c(C(=O)N3CCN(S(C)(=O)=O)CC3)cnc2c1.
What is the InChIKey of 1-[4-[7-methoxy-3-(4-methylsulfonylpiperazine-1-carbonyl)quinolin-4-yl]phenyl]cyclopropane-1-carbonitrile?
The InChIKey is LTYICVOXPDVDMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N4O4S/c1-34-20-7-8-21-23(15-20)28-16-22(25(31)29-11-13-30(14-12-29)35(2,32)33)24(21)18-3-5-19(6-4-18)26(17-27)9-10-26/h3-8,15-16H,9-14H2,1-2H3.
What are the key properties of 1-[4-[7-methoxy-3-(4-methylsulfonylpiperazine-1-carbonyl)quinolin-4-yl]phenyl]cyclopropane-1-carbonitrile?
1-[4-[7-methoxy-3-(4-methylsulfonylpiperazine-1-carbonyl)quinolin-4-yl]phenyl]cyclopropane-1-carbonitrile has a molecular weight of 490.59 g/mol, XLogP of 3.18, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[7-methoxy-3-(4-methylsulfonylpiperazine-1-carbonyl)quinolin-4-yl]phenyl]cyclopropane-1-carbonitrile is sourced from PubChem (CID 142581224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).