3-[(E)-3-(1H-benzimidazol-2-yl)prop-2-enoyl]-4-phenyl-3,4,4a,5,6,7,8,8a-octahydro-1H-quinolin-2-one

C25H25N3O2 — CID 156590019

IUPAC3-[(E)-3-(1H-benzimidazol-2-yl)prop-2-enoyl]-4-phenyl-3,4,4a,5,6,7,8,8a-octahydro-1H-quinolin-2-one
SMILESO=C(/C=C/c1nc2ccccc2[nH]1)C1C(=O)NC2CCCCC2C1c1ccccc1
InChIInChI=1S/C25H25N3O2/c29-21(14-15-22-26-19-12-6-7-13-20(19)27-22)24-23(16-8-2-1-3-9-16)17-10-4-5-11-18(17)28-25(24)30/h1-3,6-9,12-15,17-18,23-24H,4-5,10-11H2,(H,26,27)(H,28,30)/b15-14+
InChIKeyCEZSEQLVJTVLRB-CCEZHUSRSA-N
MW399.49 g/mol
LogP4.23
Rot. Bonds4

About 3-[(E)-3-(1H-benzimidazol-2-yl)prop-2-enoyl]-4-phenyl-3,4,4a,5,6,7,8,8a-octahydro-1H-quinolin-2-one

3-[(E)-3-(1H-benzimidazol-2-yl)prop-2-enoyl]-4-phenyl-3,4,4a,5,6,7,8,8a-octahydro-1H-quinolin-2-one (PubChem CID 156590019) has the molecular formula C25H25N3O2 and a molecular weight of 399.49 g/mol. Its IUPAC name is 3-[(E)-3-(1H-benzimidazol-2-yl)prop-2-enoyl]-4-phenyl-3,4,4a,5,6,7,8,8a-octahydro-1H-quinolin-2-one.

Molecular Properties

Compound Name3-[(E)-3-(1H-benzimidazol-2-yl)prop-2-enoyl]-4-phenyl-3,4,4a,5,6,7,8,8a-octahydro-1H-quinolin-2-one
PubChem CID156590019
Molecular FormulaC25H25N3O2
Molecular Weight399.49 g/mol
Exact Mass399.19
IUPAC Name3-[(E)-3-(1H-benzimidazol-2-yl)prop-2-enoyl]-4-phenyl-3,4,4a,5,6,7,8,8a-octahydro-1H-quinolin-2-one
SMILESO=C(/C=C/c1nc2ccccc2[nH]1)C1C(=O)NC2CCCCC2C1c1ccccc1
InChIInChI=1S/C25H25N3O2/c29-21(14-15-22-26-19-12-6-7-13-20(19)27-22)24-23(16-8-2-1-3-9-16)17-10-4-5-11-18(17)28-25(24)30/h1-3,6-9,12-15,17-18,23-24H,4-5,10-11H2,(H,26,27)(H,28,30)/b15-14+
InChIKeyCEZSEQLVJTVLRB-CCEZHUSRSA-N
XLogP4.23
TPSA74.85 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.49
LogP ≤ 54.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(E)-3-(1H-benzimidazol-2-yl)prop-2-enoyl]-4-phenyl-3,4,4a,5,6,7,8,8a-octahydro-1H-quinolin-2-one?
The IUPAC name of 3-[(E)-3-(1H-benzimidazol-2-yl)prop-2-enoyl]-4-phenyl-3,4,4a,5,6,7,8,8a-octahydro-1H-quinolin-2-one (CID 156590019) is 3-[(E)-3-(1H-benzimidazol-2-yl)prop-2-enoyl]-4-phenyl-3,4,4a,5,6,7,8,8a-octahydro-1H-quinolin-2-one.
What is the SMILES notation for 3-[(E)-3-(1H-benzimidazol-2-yl)prop-2-enoyl]-4-phenyl-3,4,4a,5,6,7,8,8a-octahydro-1H-quinolin-2-one?
The canonical SMILES for 3-[(E)-3-(1H-benzimidazol-2-yl)prop-2-enoyl]-4-phenyl-3,4,4a,5,6,7,8,8a-octahydro-1H-quinolin-2-one is O=C(/C=C/c1nc2ccccc2[nH]1)C1C(=O)NC2CCCCC2C1c1ccccc1.
What is the InChIKey of 3-[(E)-3-(1H-benzimidazol-2-yl)prop-2-enoyl]-4-phenyl-3,4,4a,5,6,7,8,8a-octahydro-1H-quinolin-2-one?
The InChIKey is CEZSEQLVJTVLRB-CCEZHUSRSA-N. The full InChI is InChI=1S/C25H25N3O2/c29-21(14-15-22-26-19-12-6-7-13-20(19)27-22)24-23(16-8-2-1-3-9-16)17-10-4-5-11-18(17)28-25(24)30/h1-3,6-9,12-15,17-18,23-24H,4-5,10-11H2,(H,26,27)(H,28,30)/b15-14+.
What are the key properties of 3-[(E)-3-(1H-benzimidazol-2-yl)prop-2-enoyl]-4-phenyl-3,4,4a,5,6,7,8,8a-octahydro-1H-quinolin-2-one?
3-[(E)-3-(1H-benzimidazol-2-yl)prop-2-enoyl]-4-phenyl-3,4,4a,5,6,7,8,8a-octahydro-1H-quinolin-2-one has a molecular weight of 399.49 g/mol, XLogP of 4.23, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-3-(1H-benzimidazol-2-yl)prop-2-enoyl]-4-phenyl-3,4,4a,5,6,7,8,8a-octahydro-1H-quinolin-2-one is sourced from PubChem (CID 156590019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).