ethyl (1R,3aS,9bS)-5-(cyclopropylmethyl)-3a-methyl-4-oxo-3-[(E)-3-phenylprop-2-enoyl]-2,9b-dihydro-1H-pyrrolo[2,3-c]quinoline-1-carboxylate

C28H30N2O4 — CID 134786443

IUPACethyl (1R,3aS,9bS)-5-(cyclopropylmethyl)-3a-methyl-4-oxo-3-[(E)-3-phenylprop-2-enoyl]-2,9b-dihydro-1H-pyrrolo[2,3-c]quinoline-1-carboxylate
SMILESCCOC(=O)[C@H]1CN(C(=O)/C=C/c2ccccc2)[C@]2(C)C(=O)N(CC3CC3)c3ccccc3[C@H]12
InChIInChI=1S/C28H30N2O4/c1-3-34-26(32)22-18-30(24(31)16-15-19-9-5-4-6-10-19)28(2)25(22)21-11-7-8-12-23(21)29(27(28)33)17-20-13-14-20/h4-12,15-16,20,22,25H,3,13-14,17-18H2,1-2H3/b16-15+/t22-,25+,28-/m0/s1
InChIKeyGPSCTMAHRBXGTC-SGICDCCOSA-N
MW458.56 g/mol
LogP4.02
Rot. Bonds6

About ethyl (1R,3aS,9bS)-5-(cyclopropylmethyl)-3a-methyl-4-oxo-3-[(E)-3-phenylprop-2-enoyl]-2,9b-dihydro-1H-pyrrolo[2,3-c]quinoline-1-carboxylate

ethyl (1R,3aS,9bS)-5-(cyclopropylmethyl)-3a-methyl-4-oxo-3-[(E)-3-phenylprop-2-enoyl]-2,9b-dihydro-1H-pyrrolo[2,3-c]quinoline-1-carboxylate (PubChem CID 134786443) has the molecular formula C28H30N2O4 and a molecular weight of 458.56 g/mol. Its IUPAC name is ethyl (1R,3aS,9bS)-5-(cyclopropylmethyl)-3a-methyl-4-oxo-3-[(E)-3-phenylprop-2-enoyl]-2,9b-dihydro-1H-pyrrolo[2,3-c]quinoline-1-carboxylate.

Molecular Properties

Compound Nameethyl (1R,3aS,9bS)-5-(cyclopropylmethyl)-3a-methyl-4-oxo-3-[(E)-3-phenylprop-2-enoyl]-2,9b-dihydro-1H-pyrrolo[2,3-c]quinoline-1-carboxylate
PubChem CID134786443
Molecular FormulaC28H30N2O4
Molecular Weight458.56 g/mol
Exact Mass458.22
IUPAC Nameethyl (1R,3aS,9bS)-5-(cyclopropylmethyl)-3a-methyl-4-oxo-3-[(E)-3-phenylprop-2-enoyl]-2,9b-dihydro-1H-pyrrolo[2,3-c]quinoline-1-carboxylate
SMILESCCOC(=O)[C@H]1CN(C(=O)/C=C/c2ccccc2)[C@]2(C)C(=O)N(CC3CC3)c3ccccc3[C@H]12
InChIInChI=1S/C28H30N2O4/c1-3-34-26(32)22-18-30(24(31)16-15-19-9-5-4-6-10-19)28(2)25(22)21-11-7-8-12-23(21)29(27(28)33)17-20-13-14-20/h4-12,15-16,20,22,25H,3,13-14,17-18H2,1-2H3/b16-15+/t22-,25+,28-/m0/s1
InChIKeyGPSCTMAHRBXGTC-SGICDCCOSA-N
XLogP4.02
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.56
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze ethyl (1R,3aS,9bS)-5-(cyclopropylmethyl)-3a-methyl-4-oxo-3-[(E)-3-phenylprop-2-enoyl]-2,9b-dihydro-1H-pyrrolo[2,3-c]quinoline-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl (1R,3aS,9bS)-5-(cyclopropylmethyl)-3a-methyl-4-oxo-3-[(E)-3-phenylprop-2-enoyl]-2,9b-dihydro-1H-pyrrolo[2,3-c]quinoline-1-carboxylate?
The IUPAC name of ethyl (1R,3aS,9bS)-5-(cyclopropylmethyl)-3a-methyl-4-oxo-3-[(E)-3-phenylprop-2-enoyl]-2,9b-dihydro-1H-pyrrolo[2,3-c]quinoline-1-carboxylate (CID 134786443) is ethyl (1R,3aS,9bS)-5-(cyclopropylmethyl)-3a-methyl-4-oxo-3-[(E)-3-phenylprop-2-enoyl]-2,9b-dihydro-1H-pyrrolo[2,3-c]quinoline-1-carboxylate.
What is the SMILES notation for ethyl (1R,3aS,9bS)-5-(cyclopropylmethyl)-3a-methyl-4-oxo-3-[(E)-3-phenylprop-2-enoyl]-2,9b-dihydro-1H-pyrrolo[2,3-c]quinoline-1-carboxylate?
The canonical SMILES for ethyl (1R,3aS,9bS)-5-(cyclopropylmethyl)-3a-methyl-4-oxo-3-[(E)-3-phenylprop-2-enoyl]-2,9b-dihydro-1H-pyrrolo[2,3-c]quinoline-1-carboxylate is CCOC(=O)[C@H]1CN(C(=O)/C=C/c2ccccc2)[C@]2(C)C(=O)N(CC3CC3)c3ccccc3[C@H]12.
What is the InChIKey of ethyl (1R,3aS,9bS)-5-(cyclopropylmethyl)-3a-methyl-4-oxo-3-[(E)-3-phenylprop-2-enoyl]-2,9b-dihydro-1H-pyrrolo[2,3-c]quinoline-1-carboxylate?
The InChIKey is GPSCTMAHRBXGTC-SGICDCCOSA-N. The full InChI is InChI=1S/C28H30N2O4/c1-3-34-26(32)22-18-30(24(31)16-15-19-9-5-4-6-10-19)28(2)25(22)21-11-7-8-12-23(21)29(27(28)33)17-20-13-14-20/h4-12,15-16,20,22,25H,3,13-14,17-18H2,1-2H3/b16-15+/t22-,25+,28-/m0/s1.
What are the key properties of ethyl (1R,3aS,9bS)-5-(cyclopropylmethyl)-3a-methyl-4-oxo-3-[(E)-3-phenylprop-2-enoyl]-2,9b-dihydro-1H-pyrrolo[2,3-c]quinoline-1-carboxylate?
ethyl (1R,3aS,9bS)-5-(cyclopropylmethyl)-3a-methyl-4-oxo-3-[(E)-3-phenylprop-2-enoyl]-2,9b-dihydro-1H-pyrrolo[2,3-c]quinoline-1-carboxylate has a molecular weight of 458.56 g/mol, XLogP of 4.02, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1R,3aS,9bS)-5-(cyclopropylmethyl)-3a-methyl-4-oxo-3-[(E)-3-phenylprop-2-enoyl]-2,9b-dihydro-1H-pyrrolo[2,3-c]quinoline-1-carboxylate is sourced from PubChem (CID 134786443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).