8-[(2S,5R)-4-[1-[4-(1-cyanocyclopropyl)phenyl]ethyl]-2,5-dimethylpiperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile

C28H30N6O — CID 146466620

IUPAC8-[(2S,5R)-4-[1-[4-(1-cyanocyclopropyl)phenyl]ethyl]-2,5-dimethylpiperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile
SMILESCC(c1ccc(C2(C#N)CC2)cc1)N1C[C@H](C)N(c2cc(=O)n(C)c3ccc(C#N)nc23)C[C@H]1C
InChIInChI=1S/C28H30N6O/c1-18-16-34(25-13-26(35)32(4)24-10-9-23(14-29)31-27(24)25)19(2)15-33(18)20(3)21-5-7-22(8-6-21)28(17-30)11-12-28/h5-10,13,18-20H,11-12,15-16H2,1-4H3/t18-,19+,20?/m1/s1
InChIKeyPAFZICJKCUYTNW-LFPSWIHMSA-N
MW466.59 g/mol
LogP4.02
Rot. Bonds4

About 8-[(2S,5R)-4-[1-[4-(1-cyanocyclopropyl)phenyl]ethyl]-2,5-dimethylpiperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile

8-[(2S,5R)-4-[1-[4-(1-cyanocyclopropyl)phenyl]ethyl]-2,5-dimethylpiperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile (PubChem CID 146466620) has the molecular formula C28H30N6O and a molecular weight of 466.59 g/mol. Its IUPAC name is 8-[(2S,5R)-4-[1-[4-(1-cyanocyclopropyl)phenyl]ethyl]-2,5-dimethylpiperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile.

Molecular Properties

Compound Name8-[(2S,5R)-4-[1-[4-(1-cyanocyclopropyl)phenyl]ethyl]-2,5-dimethylpiperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile
PubChem CID146466620
Molecular FormulaC28H30N6O
Molecular Weight466.59 g/mol
Exact Mass466.25
IUPAC Name8-[(2S,5R)-4-[1-[4-(1-cyanocyclopropyl)phenyl]ethyl]-2,5-dimethylpiperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile
SMILESCC(c1ccc(C2(C#N)CC2)cc1)N1C[C@H](C)N(c2cc(=O)n(C)c3ccc(C#N)nc23)C[C@H]1C
InChIInChI=1S/C28H30N6O/c1-18-16-34(25-13-26(35)32(4)24-10-9-23(14-29)31-27(24)25)19(2)15-33(18)20(3)21-5-7-22(8-6-21)28(17-30)11-12-28/h5-10,13,18-20H,11-12,15-16H2,1-4H3/t18-,19+,20?/m1/s1
InChIKeyPAFZICJKCUYTNW-LFPSWIHMSA-N
XLogP4.02
TPSA88.95 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.59
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 8-[(2S,5R)-4-[1-[4-(1-cyanocyclopropyl)phenyl]ethyl]-2,5-dimethylpiperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8-[(2S,5R)-4-[1-[4-(1-cyanocyclopropyl)phenyl]ethyl]-2,5-dimethylpiperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile?
The IUPAC name of 8-[(2S,5R)-4-[1-[4-(1-cyanocyclopropyl)phenyl]ethyl]-2,5-dimethylpiperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile (CID 146466620) is 8-[(2S,5R)-4-[1-[4-(1-cyanocyclopropyl)phenyl]ethyl]-2,5-dimethylpiperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile.
What is the SMILES notation for 8-[(2S,5R)-4-[1-[4-(1-cyanocyclopropyl)phenyl]ethyl]-2,5-dimethylpiperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile?
The canonical SMILES for 8-[(2S,5R)-4-[1-[4-(1-cyanocyclopropyl)phenyl]ethyl]-2,5-dimethylpiperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile is CC(c1ccc(C2(C#N)CC2)cc1)N1C[C@H](C)N(c2cc(=O)n(C)c3ccc(C#N)nc23)C[C@H]1C.
What is the InChIKey of 8-[(2S,5R)-4-[1-[4-(1-cyanocyclopropyl)phenyl]ethyl]-2,5-dimethylpiperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile?
The InChIKey is PAFZICJKCUYTNW-LFPSWIHMSA-N. The full InChI is InChI=1S/C28H30N6O/c1-18-16-34(25-13-26(35)32(4)24-10-9-23(14-29)31-27(24)25)19(2)15-33(18)20(3)21-5-7-22(8-6-21)28(17-30)11-12-28/h5-10,13,18-20H,11-12,15-16H2,1-4H3/t18-,19+,20?/m1/s1.
What are the key properties of 8-[(2S,5R)-4-[1-[4-(1-cyanocyclopropyl)phenyl]ethyl]-2,5-dimethylpiperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile?
8-[(2S,5R)-4-[1-[4-(1-cyanocyclopropyl)phenyl]ethyl]-2,5-dimethylpiperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile has a molecular weight of 466.59 g/mol, XLogP of 4.02, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(2S,5R)-4-[1-[4-(1-cyanocyclopropyl)phenyl]ethyl]-2,5-dimethylpiperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile is sourced from PubChem (CID 146466620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).