(1S)-2-[2-[(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]acetyl]-1H-isoquinoline-1-carbonitrile

C22H28N2O — CID 102380879

IUPAC(1S)-2-[2-[(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]acetyl]-1H-isoquinoline-1-carbonitrile
SMILESCC(C)[C@H]1CC[C@H](C)C[C@@H]1CC(=O)N1C=Cc2ccccc2[C@H]1C#N
InChIInChI=1S/C22H28N2O/c1-15(2)19-9-8-16(3)12-18(19)13-22(25)24-11-10-17-6-4-5-7-20(17)21(24)14-23/h4-7,10-11,15-16,18-19,21H,8-9,12-13H2,1-3H3/t16-,18+,19+,21+/m0/s1
InChIKeyPGPXVWIPWLIULV-HKJQZYRSSA-N
MW336.48 g/mol
LogP5.16
Rot. Bonds3

About (1S)-2-[2-[(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]acetyl]-1H-isoquinoline-1-carbonitrile

(1S)-2-[2-[(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]acetyl]-1H-isoquinoline-1-carbonitrile (PubChem CID 102380879) has the molecular formula C22H28N2O and a molecular weight of 336.48 g/mol. Its IUPAC name is (1S)-2-[2-[(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]acetyl]-1H-isoquinoline-1-carbonitrile.

Molecular Properties

Compound Name(1S)-2-[2-[(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]acetyl]-1H-isoquinoline-1-carbonitrile
PubChem CID102380879
Molecular FormulaC22H28N2O
Molecular Weight336.48 g/mol
Exact Mass336.22
IUPAC Name(1S)-2-[2-[(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]acetyl]-1H-isoquinoline-1-carbonitrile
SMILESCC(C)[C@H]1CC[C@H](C)C[C@@H]1CC(=O)N1C=Cc2ccccc2[C@H]1C#N
InChIInChI=1S/C22H28N2O/c1-15(2)19-9-8-16(3)12-18(19)13-22(25)24-11-10-17-6-4-5-7-20(17)21(24)14-23/h4-7,10-11,15-16,18-19,21H,8-9,12-13H2,1-3H3/t16-,18+,19+,21+/m0/s1
InChIKeyPGPXVWIPWLIULV-HKJQZYRSSA-N
XLogP5.16
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500336.48
LogP ≤ 55.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (1S)-2-[2-[(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]acetyl]-1H-isoquinoline-1-carbonitrile with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl 1-cyano-1H-isoquinoline-2-carboxylate
CID 86230589
propan-2-yl (1R,6S)-6-[(1S)-1-cyano-1H-isoquinoline-2-carbonyl]cyclohex-3-ene-1-carboxylate
CID 6988041
(1R)-1-[(1S,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl]-1H-indene
CID 171370957
2-[5-cyano-4-(isoquinoline-1-carbonyl)-3-methylhexanoyl]-1H-isoquinoline-1-carbonitrile
CID 10367447
2-methyl-3-(5-methyl-2-propan-2-ylcyclohexyl)propanoic acid;2-(5-methyl-2-propan-2-ylcyclohexyl)benzoic acid
CID 69121792
2-(3,4,5-trimethoxybenzoyl)-1H-isoquinoline-1-carbonitrile
CID 4063965
[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 1-[(2-bromophenyl)methyl]-1-cyanoisoquinoline-2-carboxylate
CID 25148981
2-amino-N-[4-[(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]-3-oxo-1-phenylbutan-2-yl]acetamide
CID 139483101
5-methyl-N-phenacyl-2-propan-2-ylcyclohexane-1-carboxamide
CID 66831556
2-[(1R)-2-acetyl-1H-isoquinolin-1-yl]-1-[(3R)-3-methylpiperidin-1-yl]ethanone
CID 51868685
6-amino-3-benzyl-1-[(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]hexane-2,5-dione
CID 162144649
[(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]methanol
CID 14166067

Frequently Asked Questions

What is the IUPAC name of (1S)-2-[2-[(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]acetyl]-1H-isoquinoline-1-carbonitrile?
The IUPAC name of (1S)-2-[2-[(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]acetyl]-1H-isoquinoline-1-carbonitrile (CID 102380879) is (1S)-2-[2-[(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]acetyl]-1H-isoquinoline-1-carbonitrile.
What is the SMILES notation for (1S)-2-[2-[(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]acetyl]-1H-isoquinoline-1-carbonitrile?
The canonical SMILES for (1S)-2-[2-[(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]acetyl]-1H-isoquinoline-1-carbonitrile is CC(C)[C@H]1CC[C@H](C)C[C@@H]1CC(=O)N1C=Cc2ccccc2[C@H]1C#N.
What is the InChIKey of (1S)-2-[2-[(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]acetyl]-1H-isoquinoline-1-carbonitrile?
The InChIKey is PGPXVWIPWLIULV-HKJQZYRSSA-N. The full InChI is InChI=1S/C22H28N2O/c1-15(2)19-9-8-16(3)12-18(19)13-22(25)24-11-10-17-6-4-5-7-20(17)21(24)14-23/h4-7,10-11,15-16,18-19,21H,8-9,12-13H2,1-3H3/t16-,18+,19+,21+/m0/s1.
What are the key properties of (1S)-2-[2-[(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]acetyl]-1H-isoquinoline-1-carbonitrile?
(1S)-2-[2-[(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]acetyl]-1H-isoquinoline-1-carbonitrile has a molecular weight of 336.48 g/mol, XLogP of 5.16, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-2-[2-[(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]acetyl]-1H-isoquinoline-1-carbonitrile is sourced from PubChem (CID 102380879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).