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

C27H28N6O — CID 175933157

IUPAC8-[(2S,5S)-4-[[4-(1-cyanocyclopropyl)phenyl]methyl]-2,5-dimethylpiperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile
SMILESC[C@H]1CN(c2cc(=O)n(C)c3ccc(C#N)nc23)[C@@H](C)CN1Cc1ccc(C2(C#N)CC2)cc1
InChIInChI=1S/C27H28N6O/c1-18-15-33(24-12-25(34)31(3)23-9-8-22(13-28)30-26(23)24)19(2)14-32(18)16-20-4-6-21(7-5-20)27(17-29)10-11-27/h4-9,12,18-19H,10-11,14-16H2,1-3H3/t18-,19-/m0/s1
InChIKeyHGDVMHORDLCEDS-OALUTQOASA-N
MW452.56 g/mol
LogP3.46
Rot. Bonds4

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

8-[(2S,5S)-4-[[4-(1-cyanocyclopropyl)phenyl]methyl]-2,5-dimethylpiperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile (PubChem CID 175933157) has the molecular formula C27H28N6O and a molecular weight of 452.56 g/mol. Its IUPAC name is 8-[(2S,5S)-4-[[4-(1-cyanocyclopropyl)phenyl]methyl]-2,5-dimethylpiperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile.

Molecular Properties

Compound Name8-[(2S,5S)-4-[[4-(1-cyanocyclopropyl)phenyl]methyl]-2,5-dimethylpiperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile
PubChem CID175933157
Molecular FormulaC27H28N6O
Molecular Weight452.56 g/mol
Exact Mass452.23
IUPAC Name8-[(2S,5S)-4-[[4-(1-cyanocyclopropyl)phenyl]methyl]-2,5-dimethylpiperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile
SMILESC[C@H]1CN(c2cc(=O)n(C)c3ccc(C#N)nc23)[C@@H](C)CN1Cc1ccc(C2(C#N)CC2)cc1
InChIInChI=1S/C27H28N6O/c1-18-15-33(24-12-25(34)31(3)23-9-8-22(13-28)30-26(23)24)19(2)14-32(18)16-20-4-6-21(7-5-20)27(17-29)10-11-27/h4-9,12,18-19H,10-11,14-16H2,1-3H3/t18-,19-/m0/s1
InChIKeyHGDVMHORDLCEDS-OALUTQOASA-N
XLogP3.46
TPSA88.95 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.56
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 8-[(2S,5S)-4-[[4-(1-cyanocyclopropyl)phenyl]methyl]-2,5-dimethylpiperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile?
The IUPAC name of 8-[(2S,5S)-4-[[4-(1-cyanocyclopropyl)phenyl]methyl]-2,5-dimethylpiperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile (CID 175933157) is 8-[(2S,5S)-4-[[4-(1-cyanocyclopropyl)phenyl]methyl]-2,5-dimethylpiperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile.
What is the SMILES notation for 8-[(2S,5S)-4-[[4-(1-cyanocyclopropyl)phenyl]methyl]-2,5-dimethylpiperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile?
The canonical SMILES for 8-[(2S,5S)-4-[[4-(1-cyanocyclopropyl)phenyl]methyl]-2,5-dimethylpiperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile is C[C@H]1CN(c2cc(=O)n(C)c3ccc(C#N)nc23)[C@@H](C)CN1Cc1ccc(C2(C#N)CC2)cc1.
What is the InChIKey of 8-[(2S,5S)-4-[[4-(1-cyanocyclopropyl)phenyl]methyl]-2,5-dimethylpiperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile?
The InChIKey is HGDVMHORDLCEDS-OALUTQOASA-N. The full InChI is InChI=1S/C27H28N6O/c1-18-15-33(24-12-25(34)31(3)23-9-8-22(13-28)30-26(23)24)19(2)14-32(18)16-20-4-6-21(7-5-20)27(17-29)10-11-27/h4-9,12,18-19H,10-11,14-16H2,1-3H3/t18-,19-/m0/s1.
What are the key properties of 8-[(2S,5S)-4-[[4-(1-cyanocyclopropyl)phenyl]methyl]-2,5-dimethylpiperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile?
8-[(2S,5S)-4-[[4-(1-cyanocyclopropyl)phenyl]methyl]-2,5-dimethylpiperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile has a molecular weight of 452.56 g/mol, XLogP of 3.46, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(2S,5S)-4-[[4-(1-cyanocyclopropyl)phenyl]methyl]-2,5-dimethylpiperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile is sourced from PubChem (CID 175933157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).