methyl 3-[(4-chlorophenyl)carbamoyl]-1-cyano-2-(furan-2-yl)-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline-1-carboxylate

C26H20ClN3O4 — CID 4313686

IUPACmethyl 3-[(4-chlorophenyl)carbamoyl]-1-cyano-2-(furan-2-yl)-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline-1-carboxylate
SMILESCOC(=O)C1(C#N)C(c2ccco2)C(C(=O)Nc2ccc(Cl)cc2)N2C=Cc3ccccc3C21
InChIInChI=1S/C26H20ClN3O4/c1-33-25(32)26(15-28)21(20-7-4-14-34-20)22(24(31)29-18-10-8-17(27)9-11-18)30-13-12-16-5-2-3-6-19(16)23(26)30/h2-14,21-23H,1H3,(H,29,31)
InChIKeyIBEJKUWPZOCXIB-UHFFFAOYSA-N
MW473.92 g/mol
LogP4.75
Rot. Bonds4

About methyl 3-[(4-chlorophenyl)carbamoyl]-1-cyano-2-(furan-2-yl)-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline-1-carboxylate

methyl 3-[(4-chlorophenyl)carbamoyl]-1-cyano-2-(furan-2-yl)-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline-1-carboxylate (PubChem CID 4313686) has the molecular formula C26H20ClN3O4 and a molecular weight of 473.92 g/mol. Its IUPAC name is methyl 3-[(4-chlorophenyl)carbamoyl]-1-cyano-2-(furan-2-yl)-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline-1-carboxylate.

Molecular Properties

Compound Namemethyl 3-[(4-chlorophenyl)carbamoyl]-1-cyano-2-(furan-2-yl)-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline-1-carboxylate
PubChem CID4313686
Molecular FormulaC26H20ClN3O4
Molecular Weight473.92 g/mol
Exact Mass473.11
IUPAC Namemethyl 3-[(4-chlorophenyl)carbamoyl]-1-cyano-2-(furan-2-yl)-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline-1-carboxylate
SMILESCOC(=O)C1(C#N)C(c2ccco2)C(C(=O)Nc2ccc(Cl)cc2)N2C=Cc3ccccc3C21
InChIInChI=1S/C26H20ClN3O4/c1-33-25(32)26(15-28)21(20-7-4-14-34-20)22(24(31)29-18-10-8-17(27)9-11-18)30-13-12-16-5-2-3-6-19(16)23(26)30/h2-14,21-23H,1H3,(H,29,31)
InChIKeyIBEJKUWPZOCXIB-UHFFFAOYSA-N
XLogP4.75
TPSA95.57 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.92
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 3-[(4-chlorophenyl)carbamoyl]-1-cyano-2-(furan-2-yl)-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline-1-carboxylate with MolForge

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

Launch Full Analysis

Related Compounds

ethyl (1R,2S,3S,10bS)-3-[(4-chlorophenyl)carbamoyl]-1-cyano-2-phenyl-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline-1-carboxylate
CID 41066645
(2S,3R,10bR)-1,1-dicyano-2-(furan-2-yl)-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline-3-carboxamide
CID 7561844
methyl (1S,2R,3R,3aR)-3-cyano-1-(2,2-dimethylpropanoyl)-2-(furan-2-yl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3-carboxylate
CID 40575581
3-O-benzhydryl 1-O-methyl 1-cyano-2-(4-methoxyphenyl)-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline-1,3-dicarboxylate
CID 4976559
3-O-benzhydryl 1-O-methyl 1-cyano-2-(4-nitrophenyl)-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline-1,3-dicarboxylate
CID 4310288
methyl (1R,2R,3S,3aR)-2-(4-bromophenyl)-3-cyano-1-(phenylcarbamoyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3-carboxylate
CID 98147163
methyl 4-(3-acetyl-1,1-dicyano-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinolin-2-yl)benzoate
CID 3154906
methyl 2-[[5-[(4-chlorophenyl)carbamoyl]-3-cyano-4-(furan-2-yl)-6-methyl-1,4-dihydropyridin-2-yl]sulfanyl]acetate
CID 3142415
dimethyl 2,4-bis(4-chlorophenyl)-3-cyano-6-oxopiperidine-3,5-dicarboxylate
CID 139267485
14-(2-chlorophenyl)-N-(4-chlorophenyl)-13,15-dioxo-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-11-carboxamide
CID 3809752
(2R,3R,10bS)-1,1-dicyano-2-(2,4-dichlorophenyl)-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline-3-carboxamide
CID 6578251
(2'R,3R,3'S,10'bS)-2'-(4-bromobenzoyl)-N-(4-chlorophenyl)-2-oxospiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-3'-carboxamide
CID 124786087

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(4-chlorophenyl)carbamoyl]-1-cyano-2-(furan-2-yl)-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline-1-carboxylate?
The IUPAC name of methyl 3-[(4-chlorophenyl)carbamoyl]-1-cyano-2-(furan-2-yl)-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline-1-carboxylate (CID 4313686) is methyl 3-[(4-chlorophenyl)carbamoyl]-1-cyano-2-(furan-2-yl)-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline-1-carboxylate.
What is the SMILES notation for methyl 3-[(4-chlorophenyl)carbamoyl]-1-cyano-2-(furan-2-yl)-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline-1-carboxylate?
The canonical SMILES for methyl 3-[(4-chlorophenyl)carbamoyl]-1-cyano-2-(furan-2-yl)-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline-1-carboxylate is COC(=O)C1(C#N)C(c2ccco2)C(C(=O)Nc2ccc(Cl)cc2)N2C=Cc3ccccc3C21.
What is the InChIKey of methyl 3-[(4-chlorophenyl)carbamoyl]-1-cyano-2-(furan-2-yl)-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline-1-carboxylate?
The InChIKey is IBEJKUWPZOCXIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20ClN3O4/c1-33-25(32)26(15-28)21(20-7-4-14-34-20)22(24(31)29-18-10-8-17(27)9-11-18)30-13-12-16-5-2-3-6-19(16)23(26)30/h2-14,21-23H,1H3,(H,29,31).
What are the key properties of methyl 3-[(4-chlorophenyl)carbamoyl]-1-cyano-2-(furan-2-yl)-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline-1-carboxylate?
methyl 3-[(4-chlorophenyl)carbamoyl]-1-cyano-2-(furan-2-yl)-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline-1-carboxylate has a molecular weight of 473.92 g/mol, XLogP of 4.75, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(4-chlorophenyl)carbamoyl]-1-cyano-2-(furan-2-yl)-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline-1-carboxylate is sourced from PubChem (CID 4313686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).