ethyl (1R,2S,3S,10bS)-3-[(4-chlorophenyl)carbamoyl]-1-cyano-2-phenyl-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline-1-carboxylate

C29H24ClN3O3 — CID 41066645

IUPACethyl (1R,2S,3S,10bS)-3-[(4-chlorophenyl)carbamoyl]-1-cyano-2-phenyl-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline-1-carboxylate
SMILESCCOC(=O)[C@]1(C#N)[C@H](c2ccccc2)[C@@H](C(=O)Nc2ccc(Cl)cc2)N2C=Cc3ccccc3[C@H]21
InChIInChI=1S/C29H24ClN3O3/c1-2-36-28(35)29(18-31)24(20-9-4-3-5-10-20)25(27(34)32-22-14-12-21(30)13-15-22)33-17-16-19-8-6-7-11-23(19)26(29)33/h3-17,24-26H,2H2,1H3,(H,32,34)/t24-,25+,26+,29-/m1/s1
InChIKeyYURSCSDTKJFHBX-DAMQTCOWSA-N
MW497.98 g/mol
LogP5.55
Rot. Bonds5

About ethyl (1R,2S,3S,10bS)-3-[(4-chlorophenyl)carbamoyl]-1-cyano-2-phenyl-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline-1-carboxylate

ethyl (1R,2S,3S,10bS)-3-[(4-chlorophenyl)carbamoyl]-1-cyano-2-phenyl-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline-1-carboxylate (PubChem CID 41066645) has the molecular formula C29H24ClN3O3 and a molecular weight of 497.98 g/mol. Its IUPAC name is ethyl (1R,2S,3S,10bS)-3-[(4-chlorophenyl)carbamoyl]-1-cyano-2-phenyl-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline-1-carboxylate.

Molecular Properties

Compound Nameethyl (1R,2S,3S,10bS)-3-[(4-chlorophenyl)carbamoyl]-1-cyano-2-phenyl-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline-1-carboxylate
PubChem CID41066645
Molecular FormulaC29H24ClN3O3
Molecular Weight497.98 g/mol
Exact Mass497.15
IUPAC Nameethyl (1R,2S,3S,10bS)-3-[(4-chlorophenyl)carbamoyl]-1-cyano-2-phenyl-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline-1-carboxylate
SMILESCCOC(=O)[C@]1(C#N)[C@H](c2ccccc2)[C@@H](C(=O)Nc2ccc(Cl)cc2)N2C=Cc3ccccc3[C@H]21
InChIInChI=1S/C29H24ClN3O3/c1-2-36-28(35)29(18-31)24(20-9-4-3-5-10-20)25(27(34)32-22-14-12-21(30)13-15-22)33-17-16-19-8-6-7-11-23(19)26(29)33/h3-17,24-26H,2H2,1H3,(H,32,34)/t24-,25+,26+,29-/m1/s1
InChIKeyYURSCSDTKJFHBX-DAMQTCOWSA-N
XLogP5.55
TPSA82.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.98
LogP ≤ 55.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze ethyl (1R,2S,3S,10bS)-3-[(4-chlorophenyl)carbamoyl]-1-cyano-2-phenyl-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl (1R,2S,3S,10bS)-3-[(4-chlorophenyl)carbamoyl]-1-cyano-2-phenyl-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline-1-carboxylate?
The IUPAC name of 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) is ethyl (1R,2S,3S,10bS)-3-[(4-chlorophenyl)carbamoyl]-1-cyano-2-phenyl-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline-1-carboxylate.
What is the SMILES notation for ethyl (1R,2S,3S,10bS)-3-[(4-chlorophenyl)carbamoyl]-1-cyano-2-phenyl-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline-1-carboxylate?
The canonical SMILES for ethyl (1R,2S,3S,10bS)-3-[(4-chlorophenyl)carbamoyl]-1-cyano-2-phenyl-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline-1-carboxylate is CCOC(=O)[C@]1(C#N)[C@H](c2ccccc2)[C@@H](C(=O)Nc2ccc(Cl)cc2)N2C=Cc3ccccc3[C@H]21.
What is the InChIKey of ethyl (1R,2S,3S,10bS)-3-[(4-chlorophenyl)carbamoyl]-1-cyano-2-phenyl-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline-1-carboxylate?
The InChIKey is YURSCSDTKJFHBX-DAMQTCOWSA-N. The full InChI is InChI=1S/C29H24ClN3O3/c1-2-36-28(35)29(18-31)24(20-9-4-3-5-10-20)25(27(34)32-22-14-12-21(30)13-15-22)33-17-16-19-8-6-7-11-23(19)26(29)33/h3-17,24-26H,2H2,1H3,(H,32,34)/t24-,25+,26+,29-/m1/s1.
What are the key properties of ethyl (1R,2S,3S,10bS)-3-[(4-chlorophenyl)carbamoyl]-1-cyano-2-phenyl-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline-1-carboxylate?
ethyl (1R,2S,3S,10bS)-3-[(4-chlorophenyl)carbamoyl]-1-cyano-2-phenyl-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline-1-carboxylate has a molecular weight of 497.98 g/mol, XLogP of 5.55, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1R,2S,3S,10bS)-3-[(4-chlorophenyl)carbamoyl]-1-cyano-2-phenyl-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline-1-carboxylate is sourced from PubChem (CID 41066645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).