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

C28H32ClN3O4 — CID 66840889

IUPAC3-[[4-[2-[(3aS,9bR)-8-cyano-3,3a,4,9b-tetrahydro-1H-chromeno[3,4-c]pyrrol-2-yl]ethyl]cyclohexyl]carbamoyl]benzoic acid;hydrochloride
SMILESCl.N#Cc1ccc2c(c1)[C@@H]1CN(CCC3CCC(NC(=O)c4cccc(C(=O)O)c4)CC3)C[C@H]1CO2
InChIInChI=1S/C28H31N3O4.ClH/c29-14-19-6-9-26-24(12-19)25-16-31(15-22(25)17-35-26)11-10-18-4-7-23(8-5-18)30-27(32)20-2-1-3-21(13-20)28(33)34;/h1-3,6,9,12-13,18,22-23,25H,4-5,7-8,10-11,15-17H2,(H,30,32)(H,33,34);1H/t18?,22-,23?,25+;/m0./s1
InChIKeyXGXFLCDMTZCUTN-ZHQWERFNSA-N
MW510.03 g/mol
LogP4.46
Rot. Bonds6

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

3-[[4-[2-[(3aS,9bR)-8-cyano-3,3a,4,9b-tetrahydro-1H-chromeno[3,4-c]pyrrol-2-yl]ethyl]cyclohexyl]carbamoyl]benzoic acid;hydrochloride (PubChem CID 66840889) has the molecular formula C28H32ClN3O4 and a molecular weight of 510.03 g/mol. Its IUPAC name is 3-[[4-[2-[(3aS,9bR)-8-cyano-3,3a,4,9b-tetrahydro-1H-chromeno[3,4-c]pyrrol-2-yl]ethyl]cyclohexyl]carbamoyl]benzoic acid;hydrochloride.

Molecular Properties

Compound Name3-[[4-[2-[(3aS,9bR)-8-cyano-3,3a,4,9b-tetrahydro-1H-chromeno[3,4-c]pyrrol-2-yl]ethyl]cyclohexyl]carbamoyl]benzoic acid;hydrochloride
PubChem CID66840889
Molecular FormulaC28H32ClN3O4
Molecular Weight510.03 g/mol
Exact Mass509.21
IUPAC Name3-[[4-[2-[(3aS,9bR)-8-cyano-3,3a,4,9b-tetrahydro-1H-chromeno[3,4-c]pyrrol-2-yl]ethyl]cyclohexyl]carbamoyl]benzoic acid;hydrochloride
SMILESCl.N#Cc1ccc2c(c1)[C@@H]1CN(CCC3CCC(NC(=O)c4cccc(C(=O)O)c4)CC3)C[C@H]1CO2
InChIInChI=1S/C28H31N3O4.ClH/c29-14-19-6-9-26-24(12-19)25-16-31(15-22(25)17-35-26)11-10-18-4-7-23(8-5-18)30-27(32)20-2-1-3-21(13-20)28(33)34;/h1-3,6,9,12-13,18,22-23,25H,4-5,7-8,10-11,15-17H2,(H,30,32)(H,33,34);1H/t18?,22-,23?,25+;/m0./s1
InChIKeyXGXFLCDMTZCUTN-ZHQWERFNSA-N
XLogP4.46
TPSA102.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.03
LogP ≤ 54.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

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Related Compounds

[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
N-[4-[2-[(3aS,9bR)-8-cyano-3,3a,4,9b-tetrahydro-1H-chromeno[3,4-c]pyrrol-2-yl]ethyl]cyclohexyl]-4-chlorobenzenesulfonamide;hydrochloride
CID 66840907
N-[4-[(3aR,9bS)-8-cyano-3,3a,4,9b-tetrahydro-1H-chromeno[3,4-c]pyrrol-2-yl]butyl]-2-(trifluoromethyl)benzamide;hydrochloride
CID 70162087
N-[4-[2-[(3aR,9bS)-8-cyano-3,3a,4,9b-tetrahydro-1H-chromeno[3,4-c]pyrrol-2-yl]ethyl]phenyl]methanesulfonamide;hydrochloride
CID 70161074
N-[2-[(3aS,9bR)-8-cyano-3,3a,4,9b-tetrahydro-1H-chromeno[3,4-c]pyrrol-2-yl]ethyl]-4-bromobenzenesulfonamide
CID 70075480
N-[4-[2-(7-cyano-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethyl]cyclohexyl]-3-oxo-4H-1,4-benzoxazine-6-carboxamide
CID 12049910
2-[2-(3-nitrophenyl)ethyl]-3,3a,4,9b-tetrahydro-1H-chromeno[3,4-c]pyrrole-8-carbonitrile
CID 22622632
N-[3-[(3aR,9bS)-8-cyano-3,3a,4,9b-tetrahydro-1H-chromeno[3,4-c]pyrrol-2-yl]propyl]-4-nitrobenzenesulfonamide;hydrochloride
CID 70162693
2-(1,4-benzodioxin-6-ylmethyl)-3,3a,4,9b-tetrahydro-1H-chromeno[3,4-c]pyrrole-8-carbonitrile;hydrochloride
CID 22622640
3-cyano-N-[1-(furan-3-carbonyl)piperidin-4-yl]benzamide
CID 38209527
N-[4-[2-[4-(2,3-dihydro-1-benzofuran-4-yl)piperidin-1-yl]ethyl]cyclohexyl]-1,3-benzodioxole-5-carboxamide
CID 57386457
N-(1-acetylpiperidin-4-yl)-3-cyanobenzamide
CID 46612755

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[2-[(3aS,9bR)-8-cyano-3,3a,4,9b-tetrahydro-1H-chromeno[3,4-c]pyrrol-2-yl]ethyl]cyclohexyl]carbamoyl]benzoic acid;hydrochloride?
The IUPAC name of 3-[[4-[2-[(3aS,9bR)-8-cyano-3,3a,4,9b-tetrahydro-1H-chromeno[3,4-c]pyrrol-2-yl]ethyl]cyclohexyl]carbamoyl]benzoic acid;hydrochloride (CID 66840889) is 3-[[4-[2-[(3aS,9bR)-8-cyano-3,3a,4,9b-tetrahydro-1H-chromeno[3,4-c]pyrrol-2-yl]ethyl]cyclohexyl]carbamoyl]benzoic acid;hydrochloride.
What is the SMILES notation for 3-[[4-[2-[(3aS,9bR)-8-cyano-3,3a,4,9b-tetrahydro-1H-chromeno[3,4-c]pyrrol-2-yl]ethyl]cyclohexyl]carbamoyl]benzoic acid;hydrochloride?
The canonical SMILES for 3-[[4-[2-[(3aS,9bR)-8-cyano-3,3a,4,9b-tetrahydro-1H-chromeno[3,4-c]pyrrol-2-yl]ethyl]cyclohexyl]carbamoyl]benzoic acid;hydrochloride is Cl.N#Cc1ccc2c(c1)[C@@H]1CN(CCC3CCC(NC(=O)c4cccc(C(=O)O)c4)CC3)C[C@H]1CO2.
What is the InChIKey of 3-[[4-[2-[(3aS,9bR)-8-cyano-3,3a,4,9b-tetrahydro-1H-chromeno[3,4-c]pyrrol-2-yl]ethyl]cyclohexyl]carbamoyl]benzoic acid;hydrochloride?
The InChIKey is XGXFLCDMTZCUTN-ZHQWERFNSA-N. The full InChI is InChI=1S/C28H31N3O4.ClH/c29-14-19-6-9-26-24(12-19)25-16-31(15-22(25)17-35-26)11-10-18-4-7-23(8-5-18)30-27(32)20-2-1-3-21(13-20)28(33)34;/h1-3,6,9,12-13,18,22-23,25H,4-5,7-8,10-11,15-17H2,(H,30,32)(H,33,34);1H/t18?,22-,23?,25+;/m0./s1.
What are the key properties of 3-[[4-[2-[(3aS,9bR)-8-cyano-3,3a,4,9b-tetrahydro-1H-chromeno[3,4-c]pyrrol-2-yl]ethyl]cyclohexyl]carbamoyl]benzoic acid;hydrochloride?
3-[[4-[2-[(3aS,9bR)-8-cyano-3,3a,4,9b-tetrahydro-1H-chromeno[3,4-c]pyrrol-2-yl]ethyl]cyclohexyl]carbamoyl]benzoic acid;hydrochloride has a molecular weight of 510.03 g/mol, XLogP of 4.46, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[2-[(3aS,9bR)-8-cyano-3,3a,4,9b-tetrahydro-1H-chromeno[3,4-c]pyrrol-2-yl]ethyl]cyclohexyl]carbamoyl]benzoic acid;hydrochloride is sourced from PubChem (CID 66840889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).