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

C25H34N2O4 — CID 134786427

IUPACethyl (1R,3aS,9bS)-5-(cyclopropylmethyl)-3-hexanoyl-3a-methyl-4-oxo-2,9b-dihydro-1H-pyrrolo[2,3-c]quinoline-1-carboxylate
SMILESCCCCCC(=O)N1C[C@H](C(=O)OCC)[C@H]2c3ccccc3N(CC3CC3)C(=O)[C@]21C
InChIInChI=1S/C25H34N2O4/c1-4-6-7-12-21(28)27-16-19(23(29)31-5-2)22-18-10-8-9-11-20(18)26(15-17-13-14-17)24(30)25(22,27)3/h8-11,17,19,22H,4-7,12-16H2,1-3H3/t19-,22+,25-/m0/s1
InChIKeyCTLXENWJMUGAGW-SWHJIRTISA-N
MW426.56 g/mol
LogP3.89
Rot. Bonds8

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

ethyl (1R,3aS,9bS)-5-(cyclopropylmethyl)-3-hexanoyl-3a-methyl-4-oxo-2,9b-dihydro-1H-pyrrolo[2,3-c]quinoline-1-carboxylate (PubChem CID 134786427) has the molecular formula C25H34N2O4 and a molecular weight of 426.56 g/mol. Its IUPAC name is ethyl (1R,3aS,9bS)-5-(cyclopropylmethyl)-3-hexanoyl-3a-methyl-4-oxo-2,9b-dihydro-1H-pyrrolo[2,3-c]quinoline-1-carboxylate.

Molecular Properties

Compound Nameethyl (1R,3aS,9bS)-5-(cyclopropylmethyl)-3-hexanoyl-3a-methyl-4-oxo-2,9b-dihydro-1H-pyrrolo[2,3-c]quinoline-1-carboxylate
PubChem CID134786427
Molecular FormulaC25H34N2O4
Molecular Weight426.56 g/mol
Exact Mass426.25
IUPAC Nameethyl (1R,3aS,9bS)-5-(cyclopropylmethyl)-3-hexanoyl-3a-methyl-4-oxo-2,9b-dihydro-1H-pyrrolo[2,3-c]quinoline-1-carboxylate
SMILESCCCCCC(=O)N1C[C@H](C(=O)OCC)[C@H]2c3ccccc3N(CC3CC3)C(=O)[C@]21C
InChIInChI=1S/C25H34N2O4/c1-4-6-7-12-21(28)27-16-19(23(29)31-5-2)22-18-10-8-9-11-20(18)26(15-17-13-14-17)24(30)25(22,27)3/h8-11,17,19,22H,4-7,12-16H2,1-3H3/t19-,22+,25-/m0/s1
InChIKeyCTLXENWJMUGAGW-SWHJIRTISA-N
XLogP3.89
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.56
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ethyl (1R,3aS,9bS)-5-(cyclopropylmethyl)-3-hexanoyl-3a-methyl-4-oxo-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)-3-hexanoyl-3a-methyl-4-oxo-2,9b-dihydro-1H-pyrrolo[2,3-c]quinoline-1-carboxylate?
The IUPAC name of ethyl (1R,3aS,9bS)-5-(cyclopropylmethyl)-3-hexanoyl-3a-methyl-4-oxo-2,9b-dihydro-1H-pyrrolo[2,3-c]quinoline-1-carboxylate (CID 134786427) is ethyl (1R,3aS,9bS)-5-(cyclopropylmethyl)-3-hexanoyl-3a-methyl-4-oxo-2,9b-dihydro-1H-pyrrolo[2,3-c]quinoline-1-carboxylate.
What is the SMILES notation for ethyl (1R,3aS,9bS)-5-(cyclopropylmethyl)-3-hexanoyl-3a-methyl-4-oxo-2,9b-dihydro-1H-pyrrolo[2,3-c]quinoline-1-carboxylate?
The canonical SMILES for ethyl (1R,3aS,9bS)-5-(cyclopropylmethyl)-3-hexanoyl-3a-methyl-4-oxo-2,9b-dihydro-1H-pyrrolo[2,3-c]quinoline-1-carboxylate is CCCCCC(=O)N1C[C@H](C(=O)OCC)[C@H]2c3ccccc3N(CC3CC3)C(=O)[C@]21C.
What is the InChIKey of ethyl (1R,3aS,9bS)-5-(cyclopropylmethyl)-3-hexanoyl-3a-methyl-4-oxo-2,9b-dihydro-1H-pyrrolo[2,3-c]quinoline-1-carboxylate?
The InChIKey is CTLXENWJMUGAGW-SWHJIRTISA-N. The full InChI is InChI=1S/C25H34N2O4/c1-4-6-7-12-21(28)27-16-19(23(29)31-5-2)22-18-10-8-9-11-20(18)26(15-17-13-14-17)24(30)25(22,27)3/h8-11,17,19,22H,4-7,12-16H2,1-3H3/t19-,22+,25-/m0/s1.
What are the key properties of ethyl (1R,3aS,9bS)-5-(cyclopropylmethyl)-3-hexanoyl-3a-methyl-4-oxo-2,9b-dihydro-1H-pyrrolo[2,3-c]quinoline-1-carboxylate?
ethyl (1R,3aS,9bS)-5-(cyclopropylmethyl)-3-hexanoyl-3a-methyl-4-oxo-2,9b-dihydro-1H-pyrrolo[2,3-c]quinoline-1-carboxylate has a molecular weight of 426.56 g/mol, XLogP of 3.89, 8 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)-3-hexanoyl-3a-methyl-4-oxo-2,9b-dihydro-1H-pyrrolo[2,3-c]quinoline-1-carboxylate is sourced from PubChem (CID 134786427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).