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

C25H34ClN3O2 — CID 66840464

IUPACN-[4-[2-[(3aS,9bR)-8-cyano-3,3a,4,9b-tetrahydro-1H-chromeno[3,4-c]pyrrol-2-yl]ethyl]cyclohexyl]cyclobutanecarboxamide;hydrochloride
SMILESCl.N#Cc1ccc2c(c1)[C@@H]1CN(CCC3CCC(NC(=O)C4CCC4)CC3)C[C@H]1CO2
InChIInChI=1S/C25H33N3O2.ClH/c26-13-18-6-9-24-22(12-18)23-15-28(14-20(23)16-30-24)11-10-17-4-7-21(8-5-17)27-25(29)19-2-1-3-19;/h6,9,12,17,19-21,23H,1-5,7-8,10-11,14-16H2,(H,27,29);1H/t17?,20-,21?,23+;/m0./s1
InChIKeyWBIMXNOZNQWBCP-JEHULIPHSA-N
MW444.02 g/mol
LogP4.25
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]cyclobutanecarboxamide;hydrochloride

N-[4-[2-[(3aS,9bR)-8-cyano-3,3a,4,9b-tetrahydro-1H-chromeno[3,4-c]pyrrol-2-yl]ethyl]cyclohexyl]cyclobutanecarboxamide;hydrochloride (PubChem CID 66840464) has the molecular formula C25H34ClN3O2 and a molecular weight of 444.02 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]cyclobutanecarboxamide;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]cyclobutanecarboxamide;hydrochloride
PubChem CID66840464
Molecular FormulaC25H34ClN3O2
Molecular Weight444.02 g/mol
Exact Mass443.23
IUPAC NameN-[4-[2-[(3aS,9bR)-8-cyano-3,3a,4,9b-tetrahydro-1H-chromeno[3,4-c]pyrrol-2-yl]ethyl]cyclohexyl]cyclobutanecarboxamide;hydrochloride
SMILESCl.N#Cc1ccc2c(c1)[C@@H]1CN(CCC3CCC(NC(=O)C4CCC4)CC3)C[C@H]1CO2
InChIInChI=1S/C25H33N3O2.ClH/c26-13-18-6-9-24-22(12-18)23-15-28(14-20(23)16-30-24)11-10-17-4-7-21(8-5-17)27-25(29)19-2-1-3-19;/h6,9,12,17,19-21,23H,1-5,7-8,10-11,14-16H2,(H,27,29);1H/t17?,20-,21?,23+;/m0./s1
InChIKeyWBIMXNOZNQWBCP-JEHULIPHSA-N
XLogP4.25
TPSA65.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.02
LogP ≤ 54.25
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]cyclobutanecarboxamide;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]cyclobutanecarboxamide;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]cyclobutanecarboxamide;hydrochloride (CID 66840464) is N-[4-[2-[(3aS,9bR)-8-cyano-3,3a,4,9b-tetrahydro-1H-chromeno[3,4-c]pyrrol-2-yl]ethyl]cyclohexyl]cyclobutanecarboxamide;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]cyclobutanecarboxamide;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]cyclobutanecarboxamide;hydrochloride is Cl.N#Cc1ccc2c(c1)[C@@H]1CN(CCC3CCC(NC(=O)C4CCC4)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]cyclobutanecarboxamide;hydrochloride?
The InChIKey is WBIMXNOZNQWBCP-JEHULIPHSA-N. The full InChI is InChI=1S/C25H33N3O2.ClH/c26-13-18-6-9-24-22(12-18)23-15-28(14-20(23)16-30-24)11-10-17-4-7-21(8-5-17)27-25(29)19-2-1-3-19;/h6,9,12,17,19-21,23H,1-5,7-8,10-11,14-16H2,(H,27,29);1H/t17?,20-,21?,23+;/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]cyclobutanecarboxamide;hydrochloride?
N-[4-[2-[(3aS,9bR)-8-cyano-3,3a,4,9b-tetrahydro-1H-chromeno[3,4-c]pyrrol-2-yl]ethyl]cyclohexyl]cyclobutanecarboxamide;hydrochloride has a molecular weight of 444.02 g/mol, XLogP of 4.25, 5 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]cyclobutanecarboxamide;hydrochloride is sourced from PubChem (CID 66840464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).