methane;4-[4-[(1R)-3-(1-oxo-2H-2,7-naphthyridin-3-yl)cyclopent-2-en-1-yl]piperazin-1-yl]benzonitrile

C25H27N5O — CID 162181308

IUPACmethane;4-[4-[(1R)-3-(1-oxo-2H-2,7-naphthyridin-3-yl)cyclopent-2-en-1-yl]piperazin-1-yl]benzonitrile
SMILESC.N#Cc1ccc(N2CCN([C@H]3C=C(c4cc5ccncc5c(=O)[nH]4)CC3)CC2)cc1
InChIInChI=1S/C24H23N5O.CH4/c25-15-17-1-4-20(5-2-17)28-9-11-29(12-10-28)21-6-3-19(13-21)23-14-18-7-8-26-16-22(18)24(30)27-23;/h1-2,4-5,7-8,13-14,16,21H,3,6,9-12H2,(H,27,30);1H4/t21-;/m1./s1
InChIKeyZPBFXYHYOKGEHD-ZMBIFBSDSA-N
MW413.53 g/mol
LogP3.80
Rot. Bonds3

About methane;4-[4-[(1R)-3-(1-oxo-2H-2,7-naphthyridin-3-yl)cyclopent-2-en-1-yl]piperazin-1-yl]benzonitrile

methane;4-[4-[(1R)-3-(1-oxo-2H-2,7-naphthyridin-3-yl)cyclopent-2-en-1-yl]piperazin-1-yl]benzonitrile (PubChem CID 162181308) has the molecular formula C25H27N5O and a molecular weight of 413.53 g/mol. Its IUPAC name is methane;4-[4-[(1R)-3-(1-oxo-2H-2,7-naphthyridin-3-yl)cyclopent-2-en-1-yl]piperazin-1-yl]benzonitrile.

Molecular Properties

Compound Namemethane;4-[4-[(1R)-3-(1-oxo-2H-2,7-naphthyridin-3-yl)cyclopent-2-en-1-yl]piperazin-1-yl]benzonitrile
PubChem CID162181308
Molecular FormulaC25H27N5O
Molecular Weight413.53 g/mol
Exact Mass413.22
IUPAC Namemethane;4-[4-[(1R)-3-(1-oxo-2H-2,7-naphthyridin-3-yl)cyclopent-2-en-1-yl]piperazin-1-yl]benzonitrile
SMILESC.N#Cc1ccc(N2CCN([C@H]3C=C(c4cc5ccncc5c(=O)[nH]4)CC3)CC2)cc1
InChIInChI=1S/C24H23N5O.CH4/c25-15-17-1-4-20(5-2-17)28-9-11-29(12-10-28)21-6-3-19(13-21)23-14-18-7-8-26-16-22(18)24(30)27-23;/h1-2,4-5,7-8,13-14,16,21H,3,6,9-12H2,(H,27,30);1H4/t21-;/m1./s1
InChIKeyZPBFXYHYOKGEHD-ZMBIFBSDSA-N
XLogP3.80
TPSA76.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.53
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methane;4-[4-[(1R)-3-(1-oxo-2H-2,7-naphthyridin-3-yl)cyclopent-2-en-1-yl]piperazin-1-yl]benzonitrile?
The IUPAC name of methane;4-[4-[(1R)-3-(1-oxo-2H-2,7-naphthyridin-3-yl)cyclopent-2-en-1-yl]piperazin-1-yl]benzonitrile (CID 162181308) is methane;4-[4-[(1R)-3-(1-oxo-2H-2,7-naphthyridin-3-yl)cyclopent-2-en-1-yl]piperazin-1-yl]benzonitrile.
What is the SMILES notation for methane;4-[4-[(1R)-3-(1-oxo-2H-2,7-naphthyridin-3-yl)cyclopent-2-en-1-yl]piperazin-1-yl]benzonitrile?
The canonical SMILES for methane;4-[4-[(1R)-3-(1-oxo-2H-2,7-naphthyridin-3-yl)cyclopent-2-en-1-yl]piperazin-1-yl]benzonitrile is C.N#Cc1ccc(N2CCN([C@H]3C=C(c4cc5ccncc5c(=O)[nH]4)CC3)CC2)cc1.
What is the InChIKey of methane;4-[4-[(1R)-3-(1-oxo-2H-2,7-naphthyridin-3-yl)cyclopent-2-en-1-yl]piperazin-1-yl]benzonitrile?
The InChIKey is ZPBFXYHYOKGEHD-ZMBIFBSDSA-N. The full InChI is InChI=1S/C24H23N5O.CH4/c25-15-17-1-4-20(5-2-17)28-9-11-29(12-10-28)21-6-3-19(13-21)23-14-18-7-8-26-16-22(18)24(30)27-23;/h1-2,4-5,7-8,13-14,16,21H,3,6,9-12H2,(H,27,30);1H4/t21-;/m1./s1.
What are the key properties of methane;4-[4-[(1R)-3-(1-oxo-2H-2,7-naphthyridin-3-yl)cyclopent-2-en-1-yl]piperazin-1-yl]benzonitrile?
methane;4-[4-[(1R)-3-(1-oxo-2H-2,7-naphthyridin-3-yl)cyclopent-2-en-1-yl]piperazin-1-yl]benzonitrile has a molecular weight of 413.53 g/mol, XLogP of 3.80, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methane;4-[4-[(1R)-3-(1-oxo-2H-2,7-naphthyridin-3-yl)cyclopent-2-en-1-yl]piperazin-1-yl]benzonitrile is sourced from PubChem (CID 162181308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).