8-(hydroxymethyl)-3-[2-(3-methylphenyl)ethynyl]-6,7,8,9-tetrahydropyrido[2,1-b]quinazolin-11-one

C22H20N2O2 — CID 90273542

IUPAC8-(hydroxymethyl)-3-[2-(3-methylphenyl)ethynyl]-6,7,8,9-tetrahydropyrido[2,1-b]quinazolin-11-one
SMILESCc1cccc(C#Cc2ccc3c(=O)n4c(nc3c2)CCC(CO)C4)c1
InChIInChI=1S/C22H20N2O2/c1-15-3-2-4-16(11-15)5-6-17-7-9-19-20(12-17)23-21-10-8-18(14-25)13-24(21)22(19)26/h2-4,7,9,11-12,18,25H,8,10,13-14H2,1H3
InChIKeyOLBLOUSPQSPBJC-UHFFFAOYSA-N
MW344.41 g/mol
LogP2.66
Rot. Bonds1

About 8-(hydroxymethyl)-3-[2-(3-methylphenyl)ethynyl]-6,7,8,9-tetrahydropyrido[2,1-b]quinazolin-11-one

8-(hydroxymethyl)-3-[2-(3-methylphenyl)ethynyl]-6,7,8,9-tetrahydropyrido[2,1-b]quinazolin-11-one (PubChem CID 90273542) has the molecular formula C22H20N2O2 and a molecular weight of 344.41 g/mol. Its IUPAC name is 8-(hydroxymethyl)-3-[2-(3-methylphenyl)ethynyl]-6,7,8,9-tetrahydropyrido[2,1-b]quinazolin-11-one.

Molecular Properties

Compound Name8-(hydroxymethyl)-3-[2-(3-methylphenyl)ethynyl]-6,7,8,9-tetrahydropyrido[2,1-b]quinazolin-11-one
PubChem CID90273542
Molecular FormulaC22H20N2O2
Molecular Weight344.41 g/mol
Exact Mass344.15
IUPAC Name8-(hydroxymethyl)-3-[2-(3-methylphenyl)ethynyl]-6,7,8,9-tetrahydropyrido[2,1-b]quinazolin-11-one
SMILESCc1cccc(C#Cc2ccc3c(=O)n4c(nc3c2)CCC(CO)C4)c1
InChIInChI=1S/C22H20N2O2/c1-15-3-2-4-16(11-15)5-6-17-7-9-19-20(12-17)23-21-10-8-18(14-25)13-24(21)22(19)26/h2-4,7,9,11-12,18,25H,8,10,13-14H2,1H3
InChIKeyOLBLOUSPQSPBJC-UHFFFAOYSA-N
XLogP2.66
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.41
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 8-(hydroxymethyl)-3-[2-(3-methylphenyl)ethynyl]-6,7,8,9-tetrahydropyrido[2,1-b]quinazolin-11-one with MolForge

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Related Compounds

8-hydroxy-3-(2-pyridin-2-ylethynyl)-6,7,8,9-tetrahydropyrido[2,1-b]quinazolin-11-one
CID 58574163
8-methyl-3-(2-trimethylsilylethynyl)-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-12-one
CID 58574167
8,8-dimethyl-3-[2-(3-methylphenyl)ethynyl]-7,9-dihydro-6H-pyrido[2,1-b]quinazolin-11-one;methane;7-methyl-3-(2-pyridin-2-ylethynyl)-6,7,8,9-tetrahydropyrido[2,1-b]quinazolin-11-one
CID 161270914
2-(2-methoxyethyl)-6-(2-pyridin-2-ylethynyl)-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-9-one
CID 71112615
14-[2-(3-fluorophenyl)ethynyl]-1,8,11-triazatetracyclo[8.8.0.03,8.012,17]octadeca-10,12(17),13,15-tetraen-18-one
CID 58574331
3-benzyl-8-[2-(3-fluorophenyl)ethynyl]-1,2,4,5-tetrahydro-[1,4]diazepino[7,1-b]quinazolin-11-one
CID 58574781
6-[2-(3-fluorophenyl)ethynyl]-13-methyl-1,9,13-triazatricyclo[8.8.0.03,8]octadeca-3(8),4,6,9-tetraen-2-one
CID 123302834
3'-[2-[3-(trifluoromethyl)phenyl]ethynyl]spiro[1,3-dioxolane-2,8'-6,7,9,10-tetrahydroazepino[2,1-b]quinazoline]-12'-one
CID 58574577
6-(2-pyridin-2-ylethynyl)-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-9-one
CID 58574855
8-cyclopropyl-8-methyl-3-(2-pyridin-2-ylethynyl)-7,9-dihydro-6H-pyrido[2,1-b]quinazolin-11-one
CID 90249508
9-oxo-6-(2-pyridin-2-ylethynyl)-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-2-carbonitrile
CID 71112608
9-[2-(3-fluorophenyl)ethynyl]-3,4-dihydro-1H-[1,4]oxazino[3,4-b]quinazolin-6-one
CID 53250280

Frequently Asked Questions

What is the IUPAC name of 8-(hydroxymethyl)-3-[2-(3-methylphenyl)ethynyl]-6,7,8,9-tetrahydropyrido[2,1-b]quinazolin-11-one?
The IUPAC name of 8-(hydroxymethyl)-3-[2-(3-methylphenyl)ethynyl]-6,7,8,9-tetrahydropyrido[2,1-b]quinazolin-11-one (CID 90273542) is 8-(hydroxymethyl)-3-[2-(3-methylphenyl)ethynyl]-6,7,8,9-tetrahydropyrido[2,1-b]quinazolin-11-one.
What is the SMILES notation for 8-(hydroxymethyl)-3-[2-(3-methylphenyl)ethynyl]-6,7,8,9-tetrahydropyrido[2,1-b]quinazolin-11-one?
The canonical SMILES for 8-(hydroxymethyl)-3-[2-(3-methylphenyl)ethynyl]-6,7,8,9-tetrahydropyrido[2,1-b]quinazolin-11-one is Cc1cccc(C#Cc2ccc3c(=O)n4c(nc3c2)CCC(CO)C4)c1.
What is the InChIKey of 8-(hydroxymethyl)-3-[2-(3-methylphenyl)ethynyl]-6,7,8,9-tetrahydropyrido[2,1-b]quinazolin-11-one?
The InChIKey is OLBLOUSPQSPBJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N2O2/c1-15-3-2-4-16(11-15)5-6-17-7-9-19-20(12-17)23-21-10-8-18(14-25)13-24(21)22(19)26/h2-4,7,9,11-12,18,25H,8,10,13-14H2,1H3.
What are the key properties of 8-(hydroxymethyl)-3-[2-(3-methylphenyl)ethynyl]-6,7,8,9-tetrahydropyrido[2,1-b]quinazolin-11-one?
8-(hydroxymethyl)-3-[2-(3-methylphenyl)ethynyl]-6,7,8,9-tetrahydropyrido[2,1-b]quinazolin-11-one has a molecular weight of 344.41 g/mol, XLogP of 2.66, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(hydroxymethyl)-3-[2-(3-methylphenyl)ethynyl]-6,7,8,9-tetrahydropyrido[2,1-b]quinazolin-11-one is sourced from PubChem (CID 90273542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).