3-(1-acetyl-3-hydroxypiperidin-4-yl)-6-[(6-chloro-3-pyridinyl)methyl]benzo[h]quinazolin-4-one

C25H23ClN4O3 — CID 75599129

IUPAC3-(1-acetyl-3-hydroxypiperidin-4-yl)-6-[(6-chloro-3-pyridinyl)methyl]benzo[h]quinazolin-4-one
SMILESCC(=O)N1CCC(n2cnc3c(cc(Cc4ccc(Cl)nc4)c4ccccc43)c2=O)C(O)C1
InChIInChI=1S/C25H23ClN4O3/c1-15(31)29-9-8-21(22(32)13-29)30-14-28-24-19-5-3-2-4-18(19)17(11-20(24)25(30)33)10-16-6-7-23(26)27-12-16/h2-7,11-12,14,21-22,32H,8-10,13H2,1H3
InChIKeyPKRIVTPZEFUPFV-UHFFFAOYSA-N
MW462.94 g/mol
LogP3.34
Rot. Bonds3

About 3-(1-acetyl-3-hydroxypiperidin-4-yl)-6-[(6-chloro-3-pyridinyl)methyl]benzo[h]quinazolin-4-one

3-(1-acetyl-3-hydroxypiperidin-4-yl)-6-[(6-chloro-3-pyridinyl)methyl]benzo[h]quinazolin-4-one (PubChem CID 75599129) has the molecular formula C25H23ClN4O3 and a molecular weight of 462.94 g/mol. Its IUPAC name is 3-(1-acetyl-3-hydroxypiperidin-4-yl)-6-[(6-chloro-3-pyridinyl)methyl]benzo[h]quinazolin-4-one.

Molecular Properties

Compound Name3-(1-acetyl-3-hydroxypiperidin-4-yl)-6-[(6-chloro-3-pyridinyl)methyl]benzo[h]quinazolin-4-one
PubChem CID75599129
Molecular FormulaC25H23ClN4O3
Molecular Weight462.94 g/mol
Exact Mass462.15
IUPAC Name3-(1-acetyl-3-hydroxypiperidin-4-yl)-6-[(6-chloro-3-pyridinyl)methyl]benzo[h]quinazolin-4-one
SMILESCC(=O)N1CCC(n2cnc3c(cc(Cc4ccc(Cl)nc4)c4ccccc43)c2=O)C(O)C1
InChIInChI=1S/C25H23ClN4O3/c1-15(31)29-9-8-21(22(32)13-29)30-14-28-24-19-5-3-2-4-18(19)17(11-20(24)25(30)33)10-16-6-7-23(26)27-12-16/h2-7,11-12,14,21-22,32H,8-10,13H2,1H3
InChIKeyPKRIVTPZEFUPFV-UHFFFAOYSA-N
XLogP3.34
TPSA88.32 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.94
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 3-(1-acetyl-3-hydroxypiperidin-4-yl)-6-[(6-chloro-3-pyridinyl)methyl]benzo[h]quinazolin-4-one with MolForge

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Launch Full Analysis

Related Compounds

6-[(6-chloro-3-pyridinyl)methyl]-3-[(1S,2S)-2-hydroxycyclohexyl]benzo[h]quinazolin-4-one
CID 46208126
6-[(6-chloro-3-pyridinyl)methyl]-3-(3-hydroxyoxan-4-yl)benzo[h]quinazolin-4-one
CID 75598971
6-[(6-chloro-3-pyridinyl)methyl]-3-[(1S,2S)-2-(methylamino)cyclohexyl]benzo[h]quinazolin-4-one
CID 46208973
6-[(6-acetyl-3-pyridinyl)methyl]-3-[(1S,2S)-2-hydroxycyclohexyl]benzo[h]quinazolin-4-one
CID 46208745
6-[(6-chloro-3-pyridinyl)methyl]-3-[(1S,2S)-2-hydroxycyclohexyl]pyrido[2,3-h]quinazolin-4-one
CID 53260770
6-[(6-chloro-3-pyridinyl)methyl]-3-(2-hydroxycyclohexyl)pyrido[3,4-h]quinazolin-4-one
CID 75995416
3-[(1S,2S)-2-hydroxycyclohexyl]-6-[[6-(6-methyl-3-pyridinyl)-3-pyridinyl]methyl]benzo[h]quinazolin-4-one
CID 46208389
6-[(6-fluoro-3-pyridinyl)methyl]-3-[(3R,4S)-3-hydroxyoxan-4-yl]benzo[h]quinazolin-4-one
CID 67969952
6-[(6-chloro-3-pyridinyl)methyl]-3-(2-hydroxycycloheptyl)-8,9-dihydro-7H-cyclopenta[h]quinazolin-4-one
CID 130407289
6-[[6-(fluoromethyl)-3-pyridinyl]methyl]-3-(3-hydroxyoxan-4-yl)benzo[h]quinazolin-4-one
CID 75599103
6-[[6-(difluoromethyl)-3-pyridinyl]methyl]-3-[(3R,4S)-3-hydroxyoxan-4-yl]benzo[h]quinazolin-4-one
CID 51000939
6-[[6-[4-(dimethylamino)phenyl]-3-pyridinyl]methyl]-3-[(3R,4S)-3-hydroxyoxan-4-yl]benzo[h]quinazolin-4-one
CID 51001260

Frequently Asked Questions

What is the IUPAC name of 3-(1-acetyl-3-hydroxypiperidin-4-yl)-6-[(6-chloro-3-pyridinyl)methyl]benzo[h]quinazolin-4-one?
The IUPAC name of 3-(1-acetyl-3-hydroxypiperidin-4-yl)-6-[(6-chloro-3-pyridinyl)methyl]benzo[h]quinazolin-4-one (CID 75599129) is 3-(1-acetyl-3-hydroxypiperidin-4-yl)-6-[(6-chloro-3-pyridinyl)methyl]benzo[h]quinazolin-4-one.
What is the SMILES notation for 3-(1-acetyl-3-hydroxypiperidin-4-yl)-6-[(6-chloro-3-pyridinyl)methyl]benzo[h]quinazolin-4-one?
The canonical SMILES for 3-(1-acetyl-3-hydroxypiperidin-4-yl)-6-[(6-chloro-3-pyridinyl)methyl]benzo[h]quinazolin-4-one is CC(=O)N1CCC(n2cnc3c(cc(Cc4ccc(Cl)nc4)c4ccccc43)c2=O)C(O)C1.
What is the InChIKey of 3-(1-acetyl-3-hydroxypiperidin-4-yl)-6-[(6-chloro-3-pyridinyl)methyl]benzo[h]quinazolin-4-one?
The InChIKey is PKRIVTPZEFUPFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23ClN4O3/c1-15(31)29-9-8-21(22(32)13-29)30-14-28-24-19-5-3-2-4-18(19)17(11-20(24)25(30)33)10-16-6-7-23(26)27-12-16/h2-7,11-12,14,21-22,32H,8-10,13H2,1H3.
What are the key properties of 3-(1-acetyl-3-hydroxypiperidin-4-yl)-6-[(6-chloro-3-pyridinyl)methyl]benzo[h]quinazolin-4-one?
3-(1-acetyl-3-hydroxypiperidin-4-yl)-6-[(6-chloro-3-pyridinyl)methyl]benzo[h]quinazolin-4-one has a molecular weight of 462.94 g/mol, XLogP of 3.34, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-acetyl-3-hydroxypiperidin-4-yl)-6-[(6-chloro-3-pyridinyl)methyl]benzo[h]quinazolin-4-one is sourced from PubChem (CID 75599129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).