6-[(6-chloro-3-pyridinyl)methyl]-3-(2-hydroxycycloheptyl)-8,9-dihydro-7H-cyclopenta[h]quinazolin-4-one

C24H26ClN3O2 — CID 130407289

IUPAC6-[(6-chloro-3-pyridinyl)methyl]-3-(2-hydroxycycloheptyl)-8,9-dihydro-7H-cyclopenta[h]quinazolin-4-one
SMILESO=c1c2cc(Cc3ccc(Cl)nc3)c3c(c2ncn1C1CCCCCC1O)CCC3
InChIInChI=1S/C24H26ClN3O2/c25-22-10-9-15(13-26-22)11-16-12-19-23(18-6-4-5-17(16)18)27-14-28(24(19)30)20-7-2-1-3-8-21(20)29/h9-10,12-14,20-21,29H,1-8,11H2
InChIKeyWLXOVKDEZAEHOW-UHFFFAOYSA-N
MW423.94 g/mol
LogP4.39
Rot. Bonds3

About 6-[(6-chloro-3-pyridinyl)methyl]-3-(2-hydroxycycloheptyl)-8,9-dihydro-7H-cyclopenta[h]quinazolin-4-one

6-[(6-chloro-3-pyridinyl)methyl]-3-(2-hydroxycycloheptyl)-8,9-dihydro-7H-cyclopenta[h]quinazolin-4-one (PubChem CID 130407289) has the molecular formula C24H26ClN3O2 and a molecular weight of 423.94 g/mol. Its IUPAC name is 6-[(6-chloro-3-pyridinyl)methyl]-3-(2-hydroxycycloheptyl)-8,9-dihydro-7H-cyclopenta[h]quinazolin-4-one.

Molecular Properties

Compound Name6-[(6-chloro-3-pyridinyl)methyl]-3-(2-hydroxycycloheptyl)-8,9-dihydro-7H-cyclopenta[h]quinazolin-4-one
PubChem CID130407289
Molecular FormulaC24H26ClN3O2
Molecular Weight423.94 g/mol
Exact Mass423.17
IUPAC Name6-[(6-chloro-3-pyridinyl)methyl]-3-(2-hydroxycycloheptyl)-8,9-dihydro-7H-cyclopenta[h]quinazolin-4-one
SMILESO=c1c2cc(Cc3ccc(Cl)nc3)c3c(c2ncn1C1CCCCCC1O)CCC3
InChIInChI=1S/C24H26ClN3O2/c25-22-10-9-15(13-26-22)11-16-12-19-23(18-6-4-5-17(16)18)27-14-28(24(19)30)20-7-2-1-3-8-21(20)29/h9-10,12-14,20-21,29H,1-8,11H2
InChIKeyWLXOVKDEZAEHOW-UHFFFAOYSA-N
XLogP4.39
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.94
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 6-[(6-chloro-3-pyridinyl)methyl]-3-(2-hydroxycycloheptyl)-8,9-dihydro-7H-cyclopenta[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-[(1S,2S)-2-hydroxycyclohexyl]-8-methylquinazolin-4-one
CID 130407482
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-(1-methylpyrazol-4-yl)-3-pyridinyl]methyl]-7,8,9,10-tetrahydrobenzo[h]quinazolin-4-one
CID 130407343
6-[(6-chloro-3-pyridinyl)methyl]-8-(dimethylamino)-7-ethenyl-3-(2-hydroxycyclohexyl)quinazolin-4-one
CID 123846102
6-[(6-chloro-3-pyridinyl)methyl]-3-[(1S,2S)-2-(methylamino)cyclohexyl]benzo[h]quinazolin-4-one
CID 46208973
6-[(6-chloro-3-pyridinyl)methyl]-3-(3-hydroxyoxan-4-yl)benzo[h]quinazolin-4-one
CID 75598971
6-[(6-acetyl-3-pyridinyl)methyl]-3-[(1S,2S)-2-hydroxycyclohexyl]benzo[h]quinazolin-4-one
CID 46208745
6-[[4-(2-chloropyrimidin-5-yl)phenyl]methyl]-3-[(1S,2S)-2-hydroxycyclohexyl]pyrido[3,2-h]quinazolin-4-one
CID 53260435
6-[(4-chlorophenyl)methyl]-3-[(1S,2S)-2-hydroxycyclohexyl]-10-methyl-9H-pyrido[3,2-h]quinazolin-4-one
CID 71471939
3-(1-acetyl-3-hydroxypiperidin-4-yl)-6-[(6-chloro-3-pyridinyl)methyl]benzo[h]quinazolin-4-one
CID 75599129

Frequently Asked Questions

What is the IUPAC name of 6-[(6-chloro-3-pyridinyl)methyl]-3-(2-hydroxycycloheptyl)-8,9-dihydro-7H-cyclopenta[h]quinazolin-4-one?
The IUPAC name of 6-[(6-chloro-3-pyridinyl)methyl]-3-(2-hydroxycycloheptyl)-8,9-dihydro-7H-cyclopenta[h]quinazolin-4-one (CID 130407289) is 6-[(6-chloro-3-pyridinyl)methyl]-3-(2-hydroxycycloheptyl)-8,9-dihydro-7H-cyclopenta[h]quinazolin-4-one.
What is the SMILES notation for 6-[(6-chloro-3-pyridinyl)methyl]-3-(2-hydroxycycloheptyl)-8,9-dihydro-7H-cyclopenta[h]quinazolin-4-one?
The canonical SMILES for 6-[(6-chloro-3-pyridinyl)methyl]-3-(2-hydroxycycloheptyl)-8,9-dihydro-7H-cyclopenta[h]quinazolin-4-one is O=c1c2cc(Cc3ccc(Cl)nc3)c3c(c2ncn1C1CCCCCC1O)CCC3.
What is the InChIKey of 6-[(6-chloro-3-pyridinyl)methyl]-3-(2-hydroxycycloheptyl)-8,9-dihydro-7H-cyclopenta[h]quinazolin-4-one?
The InChIKey is WLXOVKDEZAEHOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26ClN3O2/c25-22-10-9-15(13-26-22)11-16-12-19-23(18-6-4-5-17(16)18)27-14-28(24(19)30)20-7-2-1-3-8-21(20)29/h9-10,12-14,20-21,29H,1-8,11H2.
What are the key properties of 6-[(6-chloro-3-pyridinyl)methyl]-3-(2-hydroxycycloheptyl)-8,9-dihydro-7H-cyclopenta[h]quinazolin-4-one?
6-[(6-chloro-3-pyridinyl)methyl]-3-(2-hydroxycycloheptyl)-8,9-dihydro-7H-cyclopenta[h]quinazolin-4-one has a molecular weight of 423.94 g/mol, XLogP of 4.39, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(6-chloro-3-pyridinyl)methyl]-3-(2-hydroxycycloheptyl)-8,9-dihydro-7H-cyclopenta[h]quinazolin-4-one is sourced from PubChem (CID 130407289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).