propan-2-yl (1R,6S)-6-[(1S)-1-cyano-1H-isoquinoline-2-carbonyl]cyclohex-3-ene-1-carboxylate

C21H22N2O3 — CID 6988041

IUPACpropan-2-yl (1R,6S)-6-[(1S)-1-cyano-1H-isoquinoline-2-carbonyl]cyclohex-3-ene-1-carboxylate
SMILESCC(C)OC(=O)[C@@H]1CC=CC[C@@H]1C(=O)N1C=Cc2ccccc2[C@H]1C#N
InChIInChI=1S/C21H22N2O3/c1-14(2)26-21(25)18-10-6-5-9-17(18)20(24)23-12-11-15-7-3-4-8-16(15)19(23)13-22/h3-8,11-12,14,17-19H,9-10H2,1-2H3/t17-,18+,19+/m0/s1
InChIKeyUWFUQBJWSJTGPZ-IPMKNSEASA-N
MW350.42 g/mol
LogP3.60
Rot. Bonds3

About propan-2-yl (1R,6S)-6-[(1S)-1-cyano-1H-isoquinoline-2-carbonyl]cyclohex-3-ene-1-carboxylate

propan-2-yl (1R,6S)-6-[(1S)-1-cyano-1H-isoquinoline-2-carbonyl]cyclohex-3-ene-1-carboxylate (PubChem CID 6988041) has the molecular formula C21H22N2O3 and a molecular weight of 350.42 g/mol. Its IUPAC name is propan-2-yl (1R,6S)-6-[(1S)-1-cyano-1H-isoquinoline-2-carbonyl]cyclohex-3-ene-1-carboxylate.

Molecular Properties

Compound Namepropan-2-yl (1R,6S)-6-[(1S)-1-cyano-1H-isoquinoline-2-carbonyl]cyclohex-3-ene-1-carboxylate
PubChem CID6988041
Molecular FormulaC21H22N2O3
Molecular Weight350.42 g/mol
Exact Mass350.16
IUPAC Namepropan-2-yl (1R,6S)-6-[(1S)-1-cyano-1H-isoquinoline-2-carbonyl]cyclohex-3-ene-1-carboxylate
SMILESCC(C)OC(=O)[C@@H]1CC=CC[C@@H]1C(=O)N1C=Cc2ccccc2[C@H]1C#N
InChIInChI=1S/C21H22N2O3/c1-14(2)26-21(25)18-10-6-5-9-17(18)20(24)23-12-11-15-7-3-4-8-16(15)19(23)13-22/h3-8,11-12,14,17-19H,9-10H2,1-2H3/t17-,18+,19+/m0/s1
InChIKeyUWFUQBJWSJTGPZ-IPMKNSEASA-N
XLogP3.60
TPSA70.40 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.42
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze propan-2-yl (1R,6S)-6-[(1S)-1-cyano-1H-isoquinoline-2-carbonyl]cyclohex-3-ene-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl 1-cyano-1H-isoquinoline-2-carboxylate
CID 86230589
2-(3-methylbut-2-enoyl)-1H-isoquinoline-1-carbonitrile
CID 10060118
dipropan-2-yl (1R,2S)-cyclohex-4-ene-1,2-dicarboxylate
CID 135076084
2-(3,4,5-trimethoxybenzoyl)-1H-isoquinoline-1-carbonitrile
CID 4063965
(1S)-2-[2-[(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]acetyl]-1H-isoquinoline-1-carbonitrile
CID 102380879
(1S)-2-(4-chlorobutanoyl)-1H-isoquinoline-1-carbonitrile
CID 40569982
propan-2-yl 1-benzyl-1H-isoquinoline-2-carboxylate
CID 132569888
2-[2-(trifluoromethyl)benzoyl]-1H-isoquinoline-1-carbonitrile
CID 154724983
(1R)-2-(4-pentylbenzoyl)-1H-isoquinoline-1-carbonitrile
CID 40549613
2-[5-cyano-4-(isoquinoline-1-carbonyl)-3-methylhexanoyl]-1H-isoquinoline-1-carbonitrile
CID 10367447
2-(methoxymethyl)-1H-isoquinoline-1-carbonitrile
CID 121001173
propan-2-yl 6-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamoyl]cyclohex-3-ene-1-carboxylate
CID 4249371

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (1R,6S)-6-[(1S)-1-cyano-1H-isoquinoline-2-carbonyl]cyclohex-3-ene-1-carboxylate?
The IUPAC name of propan-2-yl (1R,6S)-6-[(1S)-1-cyano-1H-isoquinoline-2-carbonyl]cyclohex-3-ene-1-carboxylate (CID 6988041) is propan-2-yl (1R,6S)-6-[(1S)-1-cyano-1H-isoquinoline-2-carbonyl]cyclohex-3-ene-1-carboxylate.
What is the SMILES notation for propan-2-yl (1R,6S)-6-[(1S)-1-cyano-1H-isoquinoline-2-carbonyl]cyclohex-3-ene-1-carboxylate?
The canonical SMILES for propan-2-yl (1R,6S)-6-[(1S)-1-cyano-1H-isoquinoline-2-carbonyl]cyclohex-3-ene-1-carboxylate is CC(C)OC(=O)[C@@H]1CC=CC[C@@H]1C(=O)N1C=Cc2ccccc2[C@H]1C#N.
What is the InChIKey of propan-2-yl (1R,6S)-6-[(1S)-1-cyano-1H-isoquinoline-2-carbonyl]cyclohex-3-ene-1-carboxylate?
The InChIKey is UWFUQBJWSJTGPZ-IPMKNSEASA-N. The full InChI is InChI=1S/C21H22N2O3/c1-14(2)26-21(25)18-10-6-5-9-17(18)20(24)23-12-11-15-7-3-4-8-16(15)19(23)13-22/h3-8,11-12,14,17-19H,9-10H2,1-2H3/t17-,18+,19+/m0/s1.
What are the key properties of propan-2-yl (1R,6S)-6-[(1S)-1-cyano-1H-isoquinoline-2-carbonyl]cyclohex-3-ene-1-carboxylate?
propan-2-yl (1R,6S)-6-[(1S)-1-cyano-1H-isoquinoline-2-carbonyl]cyclohex-3-ene-1-carboxylate has a molecular weight of 350.42 g/mol, XLogP of 3.60, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (1R,6S)-6-[(1S)-1-cyano-1H-isoquinoline-2-carbonyl]cyclohex-3-ene-1-carboxylate is sourced from PubChem (CID 6988041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).