2-[1-hydroxy-3-(3-methoxyphenyl)propyl]-6-methyl-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-4-one

C19H28N2O3 — CID 118987541

IUPAC2-[1-hydroxy-3-(3-methoxyphenyl)propyl]-6-methyl-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-4-one
SMILESCOc1cccc(CCC(O)C2NC(=O)C3CC(C)CCC3N2)c1
InChIInChI=1S/C19H28N2O3/c1-12-6-8-16-15(10-12)19(23)21-18(20-16)17(22)9-7-13-4-3-5-14(11-13)24-2/h3-5,11-12,15-18,20,22H,6-10H2,1-2H3,(H,21,23)
InChIKeySPCCHNUDKMFUON-UHFFFAOYSA-N
MW332.44 g/mol
LogP1.84
Rot. Bonds5

About 2-[1-hydroxy-3-(3-methoxyphenyl)propyl]-6-methyl-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-4-one

2-[1-hydroxy-3-(3-methoxyphenyl)propyl]-6-methyl-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-4-one (PubChem CID 118987541) has the molecular formula C19H28N2O3 and a molecular weight of 332.44 g/mol. Its IUPAC name is 2-[1-hydroxy-3-(3-methoxyphenyl)propyl]-6-methyl-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-4-one.

Molecular Properties

Compound Name2-[1-hydroxy-3-(3-methoxyphenyl)propyl]-6-methyl-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-4-one
PubChem CID118987541
Molecular FormulaC19H28N2O3
Molecular Weight332.44 g/mol
Exact Mass332.21
IUPAC Name2-[1-hydroxy-3-(3-methoxyphenyl)propyl]-6-methyl-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-4-one
SMILESCOc1cccc(CCC(O)C2NC(=O)C3CC(C)CCC3N2)c1
InChIInChI=1S/C19H28N2O3/c1-12-6-8-16-15(10-12)19(23)21-18(20-16)17(22)9-7-13-4-3-5-14(11-13)24-2/h3-5,11-12,15-18,20,22H,6-10H2,1-2H3,(H,21,23)
InChIKeySPCCHNUDKMFUON-UHFFFAOYSA-N
XLogP1.84
TPSA70.59 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.44
LogP ≤ 51.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 2-[1-hydroxy-3-(3-methoxyphenyl)propyl]-6-methyl-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-4-one with MolForge

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Related Compounds

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CID 63294459

Frequently Asked Questions

What is the IUPAC name of 2-[1-hydroxy-3-(3-methoxyphenyl)propyl]-6-methyl-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-4-one?
The IUPAC name of 2-[1-hydroxy-3-(3-methoxyphenyl)propyl]-6-methyl-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-4-one (CID 118987541) is 2-[1-hydroxy-3-(3-methoxyphenyl)propyl]-6-methyl-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-4-one.
What is the SMILES notation for 2-[1-hydroxy-3-(3-methoxyphenyl)propyl]-6-methyl-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-4-one?
The canonical SMILES for 2-[1-hydroxy-3-(3-methoxyphenyl)propyl]-6-methyl-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-4-one is COc1cccc(CCC(O)C2NC(=O)C3CC(C)CCC3N2)c1.
What is the InChIKey of 2-[1-hydroxy-3-(3-methoxyphenyl)propyl]-6-methyl-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-4-one?
The InChIKey is SPCCHNUDKMFUON-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N2O3/c1-12-6-8-16-15(10-12)19(23)21-18(20-16)17(22)9-7-13-4-3-5-14(11-13)24-2/h3-5,11-12,15-18,20,22H,6-10H2,1-2H3,(H,21,23).
What are the key properties of 2-[1-hydroxy-3-(3-methoxyphenyl)propyl]-6-methyl-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-4-one?
2-[1-hydroxy-3-(3-methoxyphenyl)propyl]-6-methyl-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-4-one has a molecular weight of 332.44 g/mol, XLogP of 1.84, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-hydroxy-3-(3-methoxyphenyl)propyl]-6-methyl-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-4-one is sourced from PubChem (CID 118987541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).