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

C24H32N4O2 — CID 66840606

IUPACN-[4-[2-[(3aS,9bR)-8-cyano-3,3a,4,9b-tetrahydro-1H-chromeno[3,4-c]pyrrol-2-yl]ethyl]cyclohexyl]azetidine-3-carboxamide
SMILESN#Cc1ccc2c(c1)[C@@H]1CN(CCC3CCC(NC(=O)C4CNC4)CC3)C[C@H]1CO2
InChIInChI=1S/C24H32N4O2/c25-10-17-3-6-23-21(9-17)22-14-28(13-19(22)15-30-23)8-7-16-1-4-20(5-2-16)27-24(29)18-11-26-12-18/h3,6,9,16,18-20,22,26H,1-2,4-5,7-8,11-15H2,(H,27,29)/t16?,19-,20?,22+/m0/s1
InChIKeyRWHJSZGLYCVSON-LGTANONZSA-N
MW408.55 g/mol
LogP2.25
Rot. Bonds5

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

N-[4-[2-[(3aS,9bR)-8-cyano-3,3a,4,9b-tetrahydro-1H-chromeno[3,4-c]pyrrol-2-yl]ethyl]cyclohexyl]azetidine-3-carboxamide (PubChem CID 66840606) has the molecular formula C24H32N4O2 and a molecular weight of 408.55 g/mol. Its IUPAC name is N-[4-[2-[(3aS,9bR)-8-cyano-3,3a,4,9b-tetrahydro-1H-chromeno[3,4-c]pyrrol-2-yl]ethyl]cyclohexyl]azetidine-3-carboxamide.

Molecular Properties

Compound NameN-[4-[2-[(3aS,9bR)-8-cyano-3,3a,4,9b-tetrahydro-1H-chromeno[3,4-c]pyrrol-2-yl]ethyl]cyclohexyl]azetidine-3-carboxamide
PubChem CID66840606
Molecular FormulaC24H32N4O2
Molecular Weight408.55 g/mol
Exact Mass408.25
IUPAC NameN-[4-[2-[(3aS,9bR)-8-cyano-3,3a,4,9b-tetrahydro-1H-chromeno[3,4-c]pyrrol-2-yl]ethyl]cyclohexyl]azetidine-3-carboxamide
SMILESN#Cc1ccc2c(c1)[C@@H]1CN(CCC3CCC(NC(=O)C4CNC4)CC3)C[C@H]1CO2
InChIInChI=1S/C24H32N4O2/c25-10-17-3-6-23-21(9-17)22-14-28(13-19(22)15-30-23)8-7-16-1-4-20(5-2-16)27-24(29)18-11-26-12-18/h3,6,9,16,18-20,22,26H,1-2,4-5,7-8,11-15H2,(H,27,29)/t16?,19-,20?,22+/m0/s1
InChIKeyRWHJSZGLYCVSON-LGTANONZSA-N
XLogP2.25
TPSA77.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.55
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[(3aS,9bR)-8-cyano-3,3a,4,9b-tetrahydro-1H-chromeno[3,4-c]pyrrol-2-yl]ethyl]cyclohexyl]azetidine-3-carboxamide?
The IUPAC name of N-[4-[2-[(3aS,9bR)-8-cyano-3,3a,4,9b-tetrahydro-1H-chromeno[3,4-c]pyrrol-2-yl]ethyl]cyclohexyl]azetidine-3-carboxamide (CID 66840606) is N-[4-[2-[(3aS,9bR)-8-cyano-3,3a,4,9b-tetrahydro-1H-chromeno[3,4-c]pyrrol-2-yl]ethyl]cyclohexyl]azetidine-3-carboxamide.
What is the SMILES notation for N-[4-[2-[(3aS,9bR)-8-cyano-3,3a,4,9b-tetrahydro-1H-chromeno[3,4-c]pyrrol-2-yl]ethyl]cyclohexyl]azetidine-3-carboxamide?
The canonical SMILES for N-[4-[2-[(3aS,9bR)-8-cyano-3,3a,4,9b-tetrahydro-1H-chromeno[3,4-c]pyrrol-2-yl]ethyl]cyclohexyl]azetidine-3-carboxamide is N#Cc1ccc2c(c1)[C@@H]1CN(CCC3CCC(NC(=O)C4CNC4)CC3)C[C@H]1CO2.
What is the InChIKey of N-[4-[2-[(3aS,9bR)-8-cyano-3,3a,4,9b-tetrahydro-1H-chromeno[3,4-c]pyrrol-2-yl]ethyl]cyclohexyl]azetidine-3-carboxamide?
The InChIKey is RWHJSZGLYCVSON-LGTANONZSA-N. The full InChI is InChI=1S/C24H32N4O2/c25-10-17-3-6-23-21(9-17)22-14-28(13-19(22)15-30-23)8-7-16-1-4-20(5-2-16)27-24(29)18-11-26-12-18/h3,6,9,16,18-20,22,26H,1-2,4-5,7-8,11-15H2,(H,27,29)/t16?,19-,20?,22+/m0/s1.
What are the key properties of N-[4-[2-[(3aS,9bR)-8-cyano-3,3a,4,9b-tetrahydro-1H-chromeno[3,4-c]pyrrol-2-yl]ethyl]cyclohexyl]azetidine-3-carboxamide?
N-[4-[2-[(3aS,9bR)-8-cyano-3,3a,4,9b-tetrahydro-1H-chromeno[3,4-c]pyrrol-2-yl]ethyl]cyclohexyl]azetidine-3-carboxamide has a molecular weight of 408.55 g/mol, XLogP of 2.25, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-[(3aS,9bR)-8-cyano-3,3a,4,9b-tetrahydro-1H-chromeno[3,4-c]pyrrol-2-yl]ethyl]cyclohexyl]azetidine-3-carboxamide is sourced from PubChem (CID 66840606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).