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

C29H37N5O3 — CID 175933191

IUPAC8-[(2S,5S)-4-[1-[4-(2-hydroxy-2-methylpropoxy)phenyl]propyl]-2,5-dimethylpiperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile
SMILESCCC(c1ccc(OCC(C)(C)O)cc1)N1C[C@H](C)N(c2cc(=O)n(C)c3ccc(C#N)nc23)C[C@@H]1C
InChIInChI=1S/C29H37N5O3/c1-7-24(21-8-11-23(12-9-21)37-18-29(4,5)36)33-16-20(3)34(17-19(33)2)26-14-27(35)32(6)25-13-10-22(15-30)31-28(25)26/h8-14,19-20,24,36H,7,16-18H2,1-6H3/t19-,20-,24?/m0/s1
InChIKeyQKOGTWYGUBYUQM-ZRENRBBTSA-N
MW503.65 g/mol
LogP4.01
Rot. Bonds7

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

8-[(2S,5S)-4-[1-[4-(2-hydroxy-2-methylpropoxy)phenyl]propyl]-2,5-dimethylpiperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile (PubChem CID 175933191) has the molecular formula C29H37N5O3 and a molecular weight of 503.65 g/mol. Its IUPAC name is 8-[(2S,5S)-4-[1-[4-(2-hydroxy-2-methylpropoxy)phenyl]propyl]-2,5-dimethylpiperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile.

Molecular Properties

Compound Name8-[(2S,5S)-4-[1-[4-(2-hydroxy-2-methylpropoxy)phenyl]propyl]-2,5-dimethylpiperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile
PubChem CID175933191
Molecular FormulaC29H37N5O3
Molecular Weight503.65 g/mol
Exact Mass503.29
IUPAC Name8-[(2S,5S)-4-[1-[4-(2-hydroxy-2-methylpropoxy)phenyl]propyl]-2,5-dimethylpiperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile
SMILESCCC(c1ccc(OCC(C)(C)O)cc1)N1C[C@H](C)N(c2cc(=O)n(C)c3ccc(C#N)nc23)C[C@@H]1C
InChIInChI=1S/C29H37N5O3/c1-7-24(21-8-11-23(12-9-21)37-18-29(4,5)36)33-16-20(3)34(17-19(33)2)26-14-27(35)32(6)25-13-10-22(15-30)31-28(25)26/h8-14,19-20,24,36H,7,16-18H2,1-6H3/t19-,20-,24?/m0/s1
InChIKeyQKOGTWYGUBYUQM-ZRENRBBTSA-N
XLogP4.01
TPSA94.62 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.65
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 8-[(2S,5S)-4-[1-[4-(2-hydroxy-2-methylpropoxy)phenyl]propyl]-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,5S)-4-[1-[4-(2-hydroxy-2-methylpropoxy)phenyl]propyl]-2,5-dimethylpiperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile?
The IUPAC name of 8-[(2S,5S)-4-[1-[4-(2-hydroxy-2-methylpropoxy)phenyl]propyl]-2,5-dimethylpiperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile (CID 175933191) is 8-[(2S,5S)-4-[1-[4-(2-hydroxy-2-methylpropoxy)phenyl]propyl]-2,5-dimethylpiperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile.
What is the SMILES notation for 8-[(2S,5S)-4-[1-[4-(2-hydroxy-2-methylpropoxy)phenyl]propyl]-2,5-dimethylpiperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile?
The canonical SMILES for 8-[(2S,5S)-4-[1-[4-(2-hydroxy-2-methylpropoxy)phenyl]propyl]-2,5-dimethylpiperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile is CCC(c1ccc(OCC(C)(C)O)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,5S)-4-[1-[4-(2-hydroxy-2-methylpropoxy)phenyl]propyl]-2,5-dimethylpiperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile?
The InChIKey is QKOGTWYGUBYUQM-ZRENRBBTSA-N. The full InChI is InChI=1S/C29H37N5O3/c1-7-24(21-8-11-23(12-9-21)37-18-29(4,5)36)33-16-20(3)34(17-19(33)2)26-14-27(35)32(6)25-13-10-22(15-30)31-28(25)26/h8-14,19-20,24,36H,7,16-18H2,1-6H3/t19-,20-,24?/m0/s1.
What are the key properties of 8-[(2S,5S)-4-[1-[4-(2-hydroxy-2-methylpropoxy)phenyl]propyl]-2,5-dimethylpiperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile?
8-[(2S,5S)-4-[1-[4-(2-hydroxy-2-methylpropoxy)phenyl]propyl]-2,5-dimethylpiperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile has a molecular weight of 503.65 g/mol, XLogP of 4.01, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(2S,5S)-4-[1-[4-(2-hydroxy-2-methylpropoxy)phenyl]propyl]-2,5-dimethylpiperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile is sourced from PubChem (CID 175933191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).