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

C25H36ClN3O2 — CID 66840989

IUPACN-[4-[2-[(3aS,9bR)-8-cyano-3,3a,4,9b-tetrahydro-1H-chromeno[3,4-c]pyrrol-2-yl]ethyl]cyclohexyl]-2,2-dimethylpropanamide;hydrochloride
SMILESCC(C)(C)C(=O)NC1CCC(CCN2C[C@H]3COc4ccc(C#N)cc4[C@@H]3C2)CC1.Cl
InChIInChI=1S/C25H35N3O2.ClH/c1-25(2,3)24(29)27-20-7-4-17(5-8-20)10-11-28-14-19-16-30-23-9-6-18(13-26)12-21(23)22(19)15-28;/h6,9,12,17,19-20,22H,4-5,7-8,10-11,14-16H2,1-3H3,(H,27,29);1H/t17?,19-,20?,22+;/m0./s1
InChIKeyDIJZTHFGVPLIQO-YKEUWULXSA-N
MW446.04 g/mol
LogP4.50
Rot. Bonds4

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

N-[4-[2-[(3aS,9bR)-8-cyano-3,3a,4,9b-tetrahydro-1H-chromeno[3,4-c]pyrrol-2-yl]ethyl]cyclohexyl]-2,2-dimethylpropanamide;hydrochloride (PubChem CID 66840989) has the molecular formula C25H36ClN3O2 and a molecular weight of 446.04 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]-2,2-dimethylpropanamide;hydrochloride.

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]-2,2-dimethylpropanamide;hydrochloride
PubChem CID66840989
Molecular FormulaC25H36ClN3O2
Molecular Weight446.04 g/mol
Exact Mass445.25
IUPAC NameN-[4-[2-[(3aS,9bR)-8-cyano-3,3a,4,9b-tetrahydro-1H-chromeno[3,4-c]pyrrol-2-yl]ethyl]cyclohexyl]-2,2-dimethylpropanamide;hydrochloride
SMILESCC(C)(C)C(=O)NC1CCC(CCN2C[C@H]3COc4ccc(C#N)cc4[C@@H]3C2)CC1.Cl
InChIInChI=1S/C25H35N3O2.ClH/c1-25(2,3)24(29)27-20-7-4-17(5-8-20)10-11-28-14-19-16-30-23-9-6-18(13-26)12-21(23)22(19)15-28;/h6,9,12,17,19-20,22H,4-5,7-8,10-11,14-16H2,1-3H3,(H,27,29);1H/t17?,19-,20?,22+;/m0./s1
InChIKeyDIJZTHFGVPLIQO-YKEUWULXSA-N
XLogP4.50
TPSA65.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.04
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-[4-[2-[(3aS,9bR)-8-cyano-3,3a,4,9b-tetrahydro-1H-chromeno[3,4-c]pyrrol-2-yl]ethyl]cyclohexyl]-2,2-dimethylpropanamide;hydrochloride 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]-2,2-dimethylpropanamide;hydrochloride?
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]-2,2-dimethylpropanamide;hydrochloride (CID 66840989) is N-[4-[2-[(3aS,9bR)-8-cyano-3,3a,4,9b-tetrahydro-1H-chromeno[3,4-c]pyrrol-2-yl]ethyl]cyclohexyl]-2,2-dimethylpropanamide;hydrochloride.
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]-2,2-dimethylpropanamide;hydrochloride?
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]-2,2-dimethylpropanamide;hydrochloride is CC(C)(C)C(=O)NC1CCC(CCN2C[C@H]3COc4ccc(C#N)cc4[C@@H]3C2)CC1.Cl.
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]-2,2-dimethylpropanamide;hydrochloride?
The InChIKey is DIJZTHFGVPLIQO-YKEUWULXSA-N. The full InChI is InChI=1S/C25H35N3O2.ClH/c1-25(2,3)24(29)27-20-7-4-17(5-8-20)10-11-28-14-19-16-30-23-9-6-18(13-26)12-21(23)22(19)15-28;/h6,9,12,17,19-20,22H,4-5,7-8,10-11,14-16H2,1-3H3,(H,27,29);1H/t17?,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]-2,2-dimethylpropanamide;hydrochloride?
N-[4-[2-[(3aS,9bR)-8-cyano-3,3a,4,9b-tetrahydro-1H-chromeno[3,4-c]pyrrol-2-yl]ethyl]cyclohexyl]-2,2-dimethylpropanamide;hydrochloride has a molecular weight of 446.04 g/mol, XLogP of 4.50, 4 rotatable bonds, 1 hydrogen bond donors, and 4 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]-2,2-dimethylpropanamide;hydrochloride is sourced from PubChem (CID 66840989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).