8-[(2S,5R)-5-ethyl-2-methyl-4-[1-(4-propan-2-yloxyphenyl)ethyl]piperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile

C28H35N5O2 — CID 146465938

IUPAC8-[(2S,5R)-5-ethyl-2-methyl-4-[1-(4-propan-2-yloxyphenyl)ethyl]piperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile
SMILESCC[C@@H]1CN(c2cc(=O)n(C)c3ccc(C#N)nc23)[C@@H](C)CN1C(C)c1ccc(OC(C)C)cc1
InChIInChI=1S/C28H35N5O2/c1-7-23-17-32(26-14-27(34)31(6)25-13-10-22(15-29)30-28(25)26)19(4)16-33(23)20(5)21-8-11-24(12-9-21)35-18(2)3/h8-14,18-20,23H,7,16-17H2,1-6H3/t19-,20?,23+/m0/s1
InChIKeyCBQVLIASVNBGMT-HDQKBQCZSA-N
MW473.62 g/mol
LogP4.64
Rot. Bonds6

About 8-[(2S,5R)-5-ethyl-2-methyl-4-[1-(4-propan-2-yloxyphenyl)ethyl]piperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile

8-[(2S,5R)-5-ethyl-2-methyl-4-[1-(4-propan-2-yloxyphenyl)ethyl]piperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile (PubChem CID 146465938) has the molecular formula C28H35N5O2 and a molecular weight of 473.62 g/mol. Its IUPAC name is 8-[(2S,5R)-5-ethyl-2-methyl-4-[1-(4-propan-2-yloxyphenyl)ethyl]piperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile.

Molecular Properties

Compound Name8-[(2S,5R)-5-ethyl-2-methyl-4-[1-(4-propan-2-yloxyphenyl)ethyl]piperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile
PubChem CID146465938
Molecular FormulaC28H35N5O2
Molecular Weight473.62 g/mol
Exact Mass473.28
IUPAC Name8-[(2S,5R)-5-ethyl-2-methyl-4-[1-(4-propan-2-yloxyphenyl)ethyl]piperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile
SMILESCC[C@@H]1CN(c2cc(=O)n(C)c3ccc(C#N)nc23)[C@@H](C)CN1C(C)c1ccc(OC(C)C)cc1
InChIInChI=1S/C28H35N5O2/c1-7-23-17-32(26-14-27(34)31(6)25-13-10-22(15-29)30-28(25)26)19(4)16-33(23)20(5)21-8-11-24(12-9-21)35-18(2)3/h8-14,18-20,23H,7,16-17H2,1-6H3/t19-,20?,23+/m0/s1
InChIKeyCBQVLIASVNBGMT-HDQKBQCZSA-N
XLogP4.64
TPSA74.39 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.62
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

8-[(2S,5R)-4-[1-[4-(difluoromethoxy)phenyl]ethyl]-2-ethyl-5-methylpiperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile
CID 146466487
8-[(2S,5S)-4-[1-(4-fluorophenyl)ethyl]-5-(methoxymethyl)-2-methylpiperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile
CID 146466841
8-[(2S,5R)-4-[[4-(difluoromethoxy)phenyl]methyl]-5-ethyl-2-methylpiperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile
CID 146529880
8-[(2S,5R)-2-ethyl-5-methyl-4-[1-[4-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile
CID 146529623
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
8-[(2S,5S)-4-[bis(4-methylphenyl)methyl]-5-(methoxymethyl)-2-methylpiperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile
CID 146529530
8-[(2R,5R)-4-[bis(4-methylphenyl)methyl]-5-(hydroxymethyl)-2-methylpiperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile
CID 146466702
8-[(2S,5R)-4-[(4-chlorophenyl)-(5-fluoro-2-pyridinyl)methyl]-5-ethyl-2-methylpiperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile
CID 146466022
8-[(2S,5R)-2-ethyl-5-methyl-4-[1-[4-(trifluoromethoxy)phenyl]propyl]piperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile
CID 146529626
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
8-[(2R,5R)-4-[(4-cyanophenyl)-(4-fluorophenyl)methyl]-5-(hydroxymethyl)-2-methylpiperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile
CID 146466141
8-[(2R,4S,5R)-5-ethyl-4-hydroxy-2-methylpiperidin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile
CID 156527031

Frequently Asked Questions

What is the IUPAC name of 8-[(2S,5R)-5-ethyl-2-methyl-4-[1-(4-propan-2-yloxyphenyl)ethyl]piperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile?
The IUPAC name of 8-[(2S,5R)-5-ethyl-2-methyl-4-[1-(4-propan-2-yloxyphenyl)ethyl]piperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile (CID 146465938) is 8-[(2S,5R)-5-ethyl-2-methyl-4-[1-(4-propan-2-yloxyphenyl)ethyl]piperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile.
What is the SMILES notation for 8-[(2S,5R)-5-ethyl-2-methyl-4-[1-(4-propan-2-yloxyphenyl)ethyl]piperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile?
The canonical SMILES for 8-[(2S,5R)-5-ethyl-2-methyl-4-[1-(4-propan-2-yloxyphenyl)ethyl]piperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile is CC[C@@H]1CN(c2cc(=O)n(C)c3ccc(C#N)nc23)[C@@H](C)CN1C(C)c1ccc(OC(C)C)cc1.
What is the InChIKey of 8-[(2S,5R)-5-ethyl-2-methyl-4-[1-(4-propan-2-yloxyphenyl)ethyl]piperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile?
The InChIKey is CBQVLIASVNBGMT-HDQKBQCZSA-N. The full InChI is InChI=1S/C28H35N5O2/c1-7-23-17-32(26-14-27(34)31(6)25-13-10-22(15-29)30-28(25)26)19(4)16-33(23)20(5)21-8-11-24(12-9-21)35-18(2)3/h8-14,18-20,23H,7,16-17H2,1-6H3/t19-,20?,23+/m0/s1.
What are the key properties of 8-[(2S,5R)-5-ethyl-2-methyl-4-[1-(4-propan-2-yloxyphenyl)ethyl]piperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile?
8-[(2S,5R)-5-ethyl-2-methyl-4-[1-(4-propan-2-yloxyphenyl)ethyl]piperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile has a molecular weight of 473.62 g/mol, XLogP of 4.64, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(2S,5R)-5-ethyl-2-methyl-4-[1-(4-propan-2-yloxyphenyl)ethyl]piperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile is sourced from PubChem (CID 146465938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).