2-chloropyridine;8,8-dimethyl-3-(pyridin-2-yloxymethyl)-7,9-dihydro-6H-pyrido[2,1-b]quinazolin-11-one;3-(hydroxymethyl)-8,8-dimethyl-7,9-dihydro-6H-pyrido[2,1-b]quinazolin-11-one

C40H43ClN6O4 — CID 158076073

IUPAC2-chloropyridine;8,8-dimethyl-3-(pyridin-2-yloxymethyl)-7,9-dihydro-6H-pyrido[2,1-b]quinazolin-11-one;3-(hydroxymethyl)-8,8-dimethyl-7,9-dihydro-6H-pyrido[2,1-b]quinazolin-11-one
SMILESCC1(C)CCc2nc3cc(CO)ccc3c(=O)n2C1.CC1(C)CCc2nc3cc(COc4ccccn4)ccc3c(=O)n2C1.Clc1ccccn1
InChIInChI=1S/C20H21N3O2.C15H18N2O2.C5H4ClN/c1-20(2)9-8-17-22-16-11-14(12-25-18-5-3-4-10-21-18)6-7-15(16)19(24)23(17)13-20;1-15(2)6-5-13-16-12-7-10(8-18)3-4-11(12)14(19)17(13)9-15;6-5-3-1-2-4-7-5/h3-7,10-11H,8-9,12-13H2,1-2H3;3-4,7,18H,5-6,8-9H2,1-2H3;1-4H
InChIKeyFMJRHCMEEZINEG-UHFFFAOYSA-N
MW707.28 g/mol
LogP6.94
Rot. Bonds4

About 2-chloropyridine;8,8-dimethyl-3-(pyridin-2-yloxymethyl)-7,9-dihydro-6H-pyrido[2,1-b]quinazolin-11-one;3-(hydroxymethyl)-8,8-dimethyl-7,9-dihydro-6H-pyrido[2,1-b]quinazolin-11-one

2-chloropyridine;8,8-dimethyl-3-(pyridin-2-yloxymethyl)-7,9-dihydro-6H-pyrido[2,1-b]quinazolin-11-one;3-(hydroxymethyl)-8,8-dimethyl-7,9-dihydro-6H-pyrido[2,1-b]quinazolin-11-one (PubChem CID 158076073) has the molecular formula C40H43ClN6O4 and a molecular weight of 707.28 g/mol. Its IUPAC name is 2-chloropyridine;8,8-dimethyl-3-(pyridin-2-yloxymethyl)-7,9-dihydro-6H-pyrido[2,1-b]quinazolin-11-one;3-(hydroxymethyl)-8,8-dimethyl-7,9-dihydro-6H-pyrido[2,1-b]quinazolin-11-one.

Molecular Properties

Compound Name2-chloropyridine;8,8-dimethyl-3-(pyridin-2-yloxymethyl)-7,9-dihydro-6H-pyrido[2,1-b]quinazolin-11-one;3-(hydroxymethyl)-8,8-dimethyl-7,9-dihydro-6H-pyrido[2,1-b]quinazolin-11-one
PubChem CID158076073
Molecular FormulaC40H43ClN6O4
Molecular Weight707.28 g/mol
Exact Mass706.30
IUPAC Name2-chloropyridine;8,8-dimethyl-3-(pyridin-2-yloxymethyl)-7,9-dihydro-6H-pyrido[2,1-b]quinazolin-11-one;3-(hydroxymethyl)-8,8-dimethyl-7,9-dihydro-6H-pyrido[2,1-b]quinazolin-11-one
SMILESCC1(C)CCc2nc3cc(CO)ccc3c(=O)n2C1.CC1(C)CCc2nc3cc(COc4ccccn4)ccc3c(=O)n2C1.Clc1ccccn1
InChIInChI=1S/C20H21N3O2.C15H18N2O2.C5H4ClN/c1-20(2)9-8-17-22-16-11-14(12-25-18-5-3-4-10-21-18)6-7-15(16)19(24)23(17)13-20;1-15(2)6-5-13-16-12-7-10(8-18)3-4-11(12)14(19)17(13)9-15;6-5-3-1-2-4-7-5/h3-7,10-11H,8-9,12-13H2,1-2H3;3-4,7,18H,5-6,8-9H2,1-2H3;1-4H
InChIKeyFMJRHCMEEZINEG-UHFFFAOYSA-N
XLogP6.94
TPSA125.02 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500707.28
LogP ≤ 56.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 2-chloropyridine;8,8-dimethyl-3-(pyridin-2-yloxymethyl)-7,9-dihydro-6H-pyrido[2,1-b]quinazolin-11-one;3-(hydroxymethyl)-8,8-dimethyl-7,9-dihydro-6H-pyrido[2,1-b]quinazolin-11-one with MolForge

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Related Compounds

7-[[4-[3,5-Difluoro-4-[(4-oxoquinazolin-3-yl)methyl]phenyl]-2-pyridinyl]oxymethyl]-3-[(2,6-difluoro-4-pyridin-3-ylphenyl)methyl]quinazolin-4-one
CID 123226912
7-[[4-[3-Fluoro-4-[(4-oxoquinazolin-3-yl)methyl]phenyl]-2-pyridinyl]oxymethyl]-3-[(2-fluoro-4-pyridin-3-ylphenyl)methyl]quinazolin-4-one
CID 123380578
3-(3-(4-((5-chloropyridin-2-yl)oxy)piperidin-1-yl)-3-oxopropyl)quinazolin-4(3H)-one
CID 71798917
7-(4-Chlorophenyl)-3-[2-[4-[(4-pyridin-2-yloxypiperidin-1-yl)methyl]phenyl]ethyl]quinazolin-4-one
CID 60130266
8,8-dimethyl-3-(pyridin-2-yloxymethyl)-7,9-dihydro-6H-pyrido[2,1-b]quinazolin-11-one
CID 71112622
3-[2-[[1-[5-Chloro-2-[2,2-dimethylpropyl-(6-methyl-2-pyridinyl)carbamoyl]phenyl]piperidin-4-yl]methoxy]-4-pyridinyl]-3-cyclopropylpropanoic acid
CID 121294448
3-Cyclopropyl-3-[2-[[1-[2-[2,2-dimethylpropyl-(6-methyl-2-pyridinyl)carbamoyl]-5-methylphenyl]piperidin-4-yl]methoxy]-4-pyridinyl]propanoic acid
CID 121294519
7-[[4-[4-[(4-Oxoquinazolin-3-yl)methyl]phenyl]-2-pyridinyl]oxymethyl]-3-[(4-pyridin-3-ylphenyl)methyl]quinazolin-4-one
CID 123772969
2-(chloromethyl)pyridine;8,8-dimethyl-3-(pyridin-2-ylmethoxy)-7,9-dihydro-6H-pyrido[2,1-b]quinazolin-11-one;3-hydroxy-8,8-dimethyl-7,9-dihydro-6H-pyrido[2,1-b]quinazolin-11-one
CID 157198172
2-chloropyridine;8,8-dimethyl-3-(pyridin-2-yloxymethyl)-7,9-dihydro-6H-pyrido[2,1-b]quinazolin-11-one;3-(hydroxymethyl)-8,8-dimethyl-7,9-dihydro-6H-pyrido[2,1-b]quinazolin-11-one;methane
CID 158279541
sodium;3-(chloromethyl)-8,8-dimethyl-7,9-dihydro-6H-pyrido[2,1-b]quinazolin-11-one;8,8-dimethyl-3-(pyridin-2-ylmethoxymethyl)-7,9-dihydro-6H-pyrido[2,1-b]quinazolin-11-one;hydride;pyridin-2-ylmethanol
CID 161197915
8,8-dimethyl-3-pyridin-2-yloxy-7,9-dihydro-6H-pyrido[2,1-b]quinazolin-11-one;3-hydroxy-8,8-dimethyl-7,9-dihydro-6H-pyrido[2,1-b]quinazolin-11-one;2-iodopyridine
CID 161998267

Frequently Asked Questions

What is the IUPAC name of 2-chloropyridine;8,8-dimethyl-3-(pyridin-2-yloxymethyl)-7,9-dihydro-6H-pyrido[2,1-b]quinazolin-11-one;3-(hydroxymethyl)-8,8-dimethyl-7,9-dihydro-6H-pyrido[2,1-b]quinazolin-11-one?
The IUPAC name of 2-chloropyridine;8,8-dimethyl-3-(pyridin-2-yloxymethyl)-7,9-dihydro-6H-pyrido[2,1-b]quinazolin-11-one;3-(hydroxymethyl)-8,8-dimethyl-7,9-dihydro-6H-pyrido[2,1-b]quinazolin-11-one (CID 158076073) is 2-chloropyridine;8,8-dimethyl-3-(pyridin-2-yloxymethyl)-7,9-dihydro-6H-pyrido[2,1-b]quinazolin-11-one;3-(hydroxymethyl)-8,8-dimethyl-7,9-dihydro-6H-pyrido[2,1-b]quinazolin-11-one.
What is the SMILES notation for 2-chloropyridine;8,8-dimethyl-3-(pyridin-2-yloxymethyl)-7,9-dihydro-6H-pyrido[2,1-b]quinazolin-11-one;3-(hydroxymethyl)-8,8-dimethyl-7,9-dihydro-6H-pyrido[2,1-b]quinazolin-11-one?
The canonical SMILES for 2-chloropyridine;8,8-dimethyl-3-(pyridin-2-yloxymethyl)-7,9-dihydro-6H-pyrido[2,1-b]quinazolin-11-one;3-(hydroxymethyl)-8,8-dimethyl-7,9-dihydro-6H-pyrido[2,1-b]quinazolin-11-one is CC1(C)CCc2nc3cc(CO)ccc3c(=O)n2C1.CC1(C)CCc2nc3cc(COc4ccccn4)ccc3c(=O)n2C1.Clc1ccccn1.
What is the InChIKey of 2-chloropyridine;8,8-dimethyl-3-(pyridin-2-yloxymethyl)-7,9-dihydro-6H-pyrido[2,1-b]quinazolin-11-one;3-(hydroxymethyl)-8,8-dimethyl-7,9-dihydro-6H-pyrido[2,1-b]quinazolin-11-one?
The InChIKey is FMJRHCMEEZINEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O2.C15H18N2O2.C5H4ClN/c1-20(2)9-8-17-22-16-11-14(12-25-18-5-3-4-10-21-18)6-7-15(16)19(24)23(17)13-20;1-15(2)6-5-13-16-12-7-10(8-18)3-4-11(12)14(19)17(13)9-15;6-5-3-1-2-4-7-5/h3-7,10-11H,8-9,12-13H2,1-2H3;3-4,7,18H,5-6,8-9H2,1-2H3;1-4H.
What are the key properties of 2-chloropyridine;8,8-dimethyl-3-(pyridin-2-yloxymethyl)-7,9-dihydro-6H-pyrido[2,1-b]quinazolin-11-one;3-(hydroxymethyl)-8,8-dimethyl-7,9-dihydro-6H-pyrido[2,1-b]quinazolin-11-one?
2-chloropyridine;8,8-dimethyl-3-(pyridin-2-yloxymethyl)-7,9-dihydro-6H-pyrido[2,1-b]quinazolin-11-one;3-(hydroxymethyl)-8,8-dimethyl-7,9-dihydro-6H-pyrido[2,1-b]quinazolin-11-one has a molecular weight of 707.28 g/mol, XLogP of 6.94, 4 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloropyridine;8,8-dimethyl-3-(pyridin-2-yloxymethyl)-7,9-dihydro-6H-pyrido[2,1-b]quinazolin-11-one;3-(hydroxymethyl)-8,8-dimethyl-7,9-dihydro-6H-pyrido[2,1-b]quinazolin-11-one is sourced from PubChem (CID 158076073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).