4-(2-methylphenyl)-3-[(E)-3-pyrimidin-5-ylprop-2-enoyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-quinolin-2-one

C23H25N3O2 — CID 162370114

IUPAC4-(2-methylphenyl)-3-[(E)-3-pyrimidin-5-ylprop-2-enoyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-quinolin-2-one
SMILESCc1ccccc1C1C(C(=O)/C=C/c2cncnc2)C(=O)NC2CCCCC21
InChIInChI=1S/C23H25N3O2/c1-15-6-2-3-7-17(15)21-18-8-4-5-9-19(18)26-23(28)22(21)20(27)11-10-16-12-24-14-25-13-16/h2-3,6-7,10-14,18-19,21-22H,4-5,8-9H2,1H3,(H,26,28)/b11-10+
InChIKeyLREQQJIRMNCRHS-ZHACJKMWSA-N
MW375.47 g/mol
LogP3.46
Rot. Bonds4

About 4-(2-methylphenyl)-3-[(E)-3-pyrimidin-5-ylprop-2-enoyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-quinolin-2-one

4-(2-methylphenyl)-3-[(E)-3-pyrimidin-5-ylprop-2-enoyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-quinolin-2-one (PubChem CID 162370114) has the molecular formula C23H25N3O2 and a molecular weight of 375.47 g/mol. Its IUPAC name is 4-(2-methylphenyl)-3-[(E)-3-pyrimidin-5-ylprop-2-enoyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-quinolin-2-one.

Molecular Properties

Compound Name4-(2-methylphenyl)-3-[(E)-3-pyrimidin-5-ylprop-2-enoyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-quinolin-2-one
PubChem CID162370114
Molecular FormulaC23H25N3O2
Molecular Weight375.47 g/mol
Exact Mass375.19
IUPAC Name4-(2-methylphenyl)-3-[(E)-3-pyrimidin-5-ylprop-2-enoyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-quinolin-2-one
SMILESCc1ccccc1C1C(C(=O)/C=C/c2cncnc2)C(=O)NC2CCCCC21
InChIInChI=1S/C23H25N3O2/c1-15-6-2-3-7-17(15)21-18-8-4-5-9-19(18)26-23(28)22(21)20(27)11-10-16-12-24-14-25-13-16/h2-3,6-7,10-14,18-19,21-22H,4-5,8-9H2,1H3,(H,26,28)/b11-10+
InChIKeyLREQQJIRMNCRHS-ZHACJKMWSA-N
XLogP3.46
TPSA71.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.47
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 4-(2-methylphenyl)-3-[(E)-3-pyrimidin-5-ylprop-2-enoyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-quinolin-2-one?
The IUPAC name of 4-(2-methylphenyl)-3-[(E)-3-pyrimidin-5-ylprop-2-enoyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-quinolin-2-one (CID 162370114) is 4-(2-methylphenyl)-3-[(E)-3-pyrimidin-5-ylprop-2-enoyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-quinolin-2-one.
What is the SMILES notation for 4-(2-methylphenyl)-3-[(E)-3-pyrimidin-5-ylprop-2-enoyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-quinolin-2-one?
The canonical SMILES for 4-(2-methylphenyl)-3-[(E)-3-pyrimidin-5-ylprop-2-enoyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-quinolin-2-one is Cc1ccccc1C1C(C(=O)/C=C/c2cncnc2)C(=O)NC2CCCCC21.
What is the InChIKey of 4-(2-methylphenyl)-3-[(E)-3-pyrimidin-5-ylprop-2-enoyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-quinolin-2-one?
The InChIKey is LREQQJIRMNCRHS-ZHACJKMWSA-N. The full InChI is InChI=1S/C23H25N3O2/c1-15-6-2-3-7-17(15)21-18-8-4-5-9-19(18)26-23(28)22(21)20(27)11-10-16-12-24-14-25-13-16/h2-3,6-7,10-14,18-19,21-22H,4-5,8-9H2,1H3,(H,26,28)/b11-10+.
What are the key properties of 4-(2-methylphenyl)-3-[(E)-3-pyrimidin-5-ylprop-2-enoyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-quinolin-2-one?
4-(2-methylphenyl)-3-[(E)-3-pyrimidin-5-ylprop-2-enoyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-quinolin-2-one has a molecular weight of 375.47 g/mol, XLogP of 3.46, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methylphenyl)-3-[(E)-3-pyrimidin-5-ylprop-2-enoyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-quinolin-2-one is sourced from PubChem (CID 162370114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).