[4-[2-[(3aS,9bR)-8-cyano-3,3a,4,9b-tetrahydro-1H-chromeno[3,4-c]pyrrol-2-yl]ethyl]cyclohexyl]carbamic acid

C21H27N3O3 — CID 66840220

IUPAC[4-[2-[(3aS,9bR)-8-cyano-3,3a,4,9b-tetrahydro-1H-chromeno[3,4-c]pyrrol-2-yl]ethyl]cyclohexyl]carbamic acid
SMILESN#Cc1ccc2c(c1)[C@@H]1CN(CCC3CCC(NC(=O)O)CC3)C[C@H]1CO2
InChIInChI=1S/C21H27N3O3/c22-10-15-3-6-20-18(9-15)19-12-24(11-16(19)13-27-20)8-7-14-1-4-17(5-2-14)23-21(25)26/h3,6,9,14,16-17,19,23H,1-2,4-5,7-8,11-13H2,(H,25,26)/t14?,16-,17?,19+/m0/s1
InChIKeyJIWBNPRMRZNEOF-VHHHDHQQSA-N
MW369.47 g/mol
LogP3.18
Rot. Bonds4

About [4-[2-[(3aS,9bR)-8-cyano-3,3a,4,9b-tetrahydro-1H-chromeno[3,4-c]pyrrol-2-yl]ethyl]cyclohexyl]carbamic acid

[4-[2-[(3aS,9bR)-8-cyano-3,3a,4,9b-tetrahydro-1H-chromeno[3,4-c]pyrrol-2-yl]ethyl]cyclohexyl]carbamic acid (PubChem CID 66840220) has the molecular formula C21H27N3O3 and a molecular weight of 369.47 g/mol. Its IUPAC name is [4-[2-[(3aS,9bR)-8-cyano-3,3a,4,9b-tetrahydro-1H-chromeno[3,4-c]pyrrol-2-yl]ethyl]cyclohexyl]carbamic acid.

Molecular Properties

Compound Name[4-[2-[(3aS,9bR)-8-cyano-3,3a,4,9b-tetrahydro-1H-chromeno[3,4-c]pyrrol-2-yl]ethyl]cyclohexyl]carbamic acid
PubChem CID66840220
Molecular FormulaC21H27N3O3
Molecular Weight369.47 g/mol
Exact Mass369.21
IUPAC Name[4-[2-[(3aS,9bR)-8-cyano-3,3a,4,9b-tetrahydro-1H-chromeno[3,4-c]pyrrol-2-yl]ethyl]cyclohexyl]carbamic acid
SMILESN#Cc1ccc2c(c1)[C@@H]1CN(CCC3CCC(NC(=O)O)CC3)C[C@H]1CO2
InChIInChI=1S/C21H27N3O3/c22-10-15-3-6-20-18(9-15)19-12-24(11-16(19)13-27-20)8-7-14-1-4-17(5-2-14)23-21(25)26/h3,6,9,14,16-17,19,23H,1-2,4-5,7-8,11-13H2,(H,25,26)/t14?,16-,17?,19+/m0/s1
InChIKeyJIWBNPRMRZNEOF-VHHHDHQQSA-N
XLogP3.18
TPSA85.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.47
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze [4-[2-[(3aS,9bR)-8-cyano-3,3a,4,9b-tetrahydro-1H-chromeno[3,4-c]pyrrol-2-yl]ethyl]cyclohexyl]carbamic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [4-[2-[(3aS,9bR)-8-cyano-3,3a,4,9b-tetrahydro-1H-chromeno[3,4-c]pyrrol-2-yl]ethyl]cyclohexyl]carbamic acid?
The IUPAC name of [4-[2-[(3aS,9bR)-8-cyano-3,3a,4,9b-tetrahydro-1H-chromeno[3,4-c]pyrrol-2-yl]ethyl]cyclohexyl]carbamic acid (CID 66840220) is [4-[2-[(3aS,9bR)-8-cyano-3,3a,4,9b-tetrahydro-1H-chromeno[3,4-c]pyrrol-2-yl]ethyl]cyclohexyl]carbamic acid.
What is the SMILES notation for [4-[2-[(3aS,9bR)-8-cyano-3,3a,4,9b-tetrahydro-1H-chromeno[3,4-c]pyrrol-2-yl]ethyl]cyclohexyl]carbamic acid?
The canonical SMILES for [4-[2-[(3aS,9bR)-8-cyano-3,3a,4,9b-tetrahydro-1H-chromeno[3,4-c]pyrrol-2-yl]ethyl]cyclohexyl]carbamic acid is N#Cc1ccc2c(c1)[C@@H]1CN(CCC3CCC(NC(=O)O)CC3)C[C@H]1CO2.
What is the InChIKey of [4-[2-[(3aS,9bR)-8-cyano-3,3a,4,9b-tetrahydro-1H-chromeno[3,4-c]pyrrol-2-yl]ethyl]cyclohexyl]carbamic acid?
The InChIKey is JIWBNPRMRZNEOF-VHHHDHQQSA-N. The full InChI is InChI=1S/C21H27N3O3/c22-10-15-3-6-20-18(9-15)19-12-24(11-16(19)13-27-20)8-7-14-1-4-17(5-2-14)23-21(25)26/h3,6,9,14,16-17,19,23H,1-2,4-5,7-8,11-13H2,(H,25,26)/t14?,16-,17?,19+/m0/s1.
What are the key properties of [4-[2-[(3aS,9bR)-8-cyano-3,3a,4,9b-tetrahydro-1H-chromeno[3,4-c]pyrrol-2-yl]ethyl]cyclohexyl]carbamic acid?
[4-[2-[(3aS,9bR)-8-cyano-3,3a,4,9b-tetrahydro-1H-chromeno[3,4-c]pyrrol-2-yl]ethyl]cyclohexyl]carbamic acid has a molecular weight of 369.47 g/mol, XLogP of 3.18, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-[(3aS,9bR)-8-cyano-3,3a,4,9b-tetrahydro-1H-chromeno[3,4-c]pyrrol-2-yl]ethyl]cyclohexyl]carbamic acid is sourced from PubChem (CID 66840220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).