7,7-dimethyl-3-[(E)-2-pyridin-2-ylethenyl]-8,9-dihydro-6H-pyrido[2,1-b]quinazolin-11-one;7,7-dimethyl-3-(2-pyridin-2-ylethyl)-8,9-dihydro-6H-pyrido[2,1-b]quinazolin-11-one;hydrochloride

C42H45ClN6O2 — CID 159691239

IUPAC7,7-dimethyl-3-[(E)-2-pyridin-2-ylethenyl]-8,9-dihydro-6H-pyrido[2,1-b]quinazolin-11-one;7,7-dimethyl-3-(2-pyridin-2-ylethyl)-8,9-dihydro-6H-pyrido[2,1-b]quinazolin-11-one;hydrochloride
SMILESCC1(C)CCn2c(nc3cc(/C=C/c4ccccn4)ccc3c2=O)C1.CC1(C)CCn2c(nc3cc(CCc4ccccn4)ccc3c2=O)C1.Cl
InChIInChI=1S/C21H23N3O.C21H21N3O.ClH/c2*1-21(2)10-12-24-19(14-21)23-18-13-15(7-9-17(18)20(24)25)6-8-16-5-3-4-11-22-16;/h3-5,7,9,11,13H,6,8,10,12,14H2,1-2H3;3-9,11,13H,10,12,14H2,1-2H3;1H/b;8-6+;
InChIKeyXJTKQAKIUXBEMH-MMVXAHOZSA-N
MW701.32 g/mol
LogP7.91
Rot. Bonds5

About 7,7-dimethyl-3-[(E)-2-pyridin-2-ylethenyl]-8,9-dihydro-6H-pyrido[2,1-b]quinazolin-11-one;7,7-dimethyl-3-(2-pyridin-2-ylethyl)-8,9-dihydro-6H-pyrido[2,1-b]quinazolin-11-one;hydrochloride

7,7-dimethyl-3-[(E)-2-pyridin-2-ylethenyl]-8,9-dihydro-6H-pyrido[2,1-b]quinazolin-11-one;7,7-dimethyl-3-(2-pyridin-2-ylethyl)-8,9-dihydro-6H-pyrido[2,1-b]quinazolin-11-one;hydrochloride (PubChem CID 159691239) has the molecular formula C42H45ClN6O2 and a molecular weight of 701.32 g/mol. Its IUPAC name is 7,7-dimethyl-3-[(E)-2-pyridin-2-ylethenyl]-8,9-dihydro-6H-pyrido[2,1-b]quinazolin-11-one;7,7-dimethyl-3-(2-pyridin-2-ylethyl)-8,9-dihydro-6H-pyrido[2,1-b]quinazolin-11-one;hydrochloride.

Molecular Properties

Compound Name7,7-dimethyl-3-[(E)-2-pyridin-2-ylethenyl]-8,9-dihydro-6H-pyrido[2,1-b]quinazolin-11-one;7,7-dimethyl-3-(2-pyridin-2-ylethyl)-8,9-dihydro-6H-pyrido[2,1-b]quinazolin-11-one;hydrochloride
PubChem CID159691239
Molecular FormulaC42H45ClN6O2
Molecular Weight701.32 g/mol
Exact Mass700.33
IUPAC Name7,7-dimethyl-3-[(E)-2-pyridin-2-ylethenyl]-8,9-dihydro-6H-pyrido[2,1-b]quinazolin-11-one;7,7-dimethyl-3-(2-pyridin-2-ylethyl)-8,9-dihydro-6H-pyrido[2,1-b]quinazolin-11-one;hydrochloride
SMILESCC1(C)CCn2c(nc3cc(/C=C/c4ccccn4)ccc3c2=O)C1.CC1(C)CCn2c(nc3cc(CCc4ccccn4)ccc3c2=O)C1.Cl
InChIInChI=1S/C21H23N3O.C21H21N3O.ClH/c2*1-21(2)10-12-24-19(14-21)23-18-13-15(7-9-17(18)20(24)25)6-8-16-5-3-4-11-22-16;/h3-5,7,9,11,13H,6,8,10,12,14H2,1-2H3;3-9,11,13H,10,12,14H2,1-2H3;1H/b;8-6+;
InChIKeyXJTKQAKIUXBEMH-MMVXAHOZSA-N
XLogP7.91
TPSA95.56 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500701.32
LogP ≤ 57.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 7,7-dimethyl-3-[(E)-2-pyridin-2-ylethenyl]-8,9-dihydro-6H-pyrido[2,1-b]quinazolin-11-one;7,7-dimethyl-3-(2-pyridin-2-ylethyl)-8,9-dihydro-6H-pyrido[2,1-b]quinazolin-11-one;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7,7-dimethyl-3-[(E)-2-pyridin-2-ylethenyl]-8,9-dihydro-6H-pyrido[2,1-b]quinazolin-11-one;7,7-dimethyl-3-(2-pyridin-2-ylethyl)-8,9-dihydro-6H-pyrido[2,1-b]quinazolin-11-one;hydrochloride?
The IUPAC name of 7,7-dimethyl-3-[(E)-2-pyridin-2-ylethenyl]-8,9-dihydro-6H-pyrido[2,1-b]quinazolin-11-one;7,7-dimethyl-3-(2-pyridin-2-ylethyl)-8,9-dihydro-6H-pyrido[2,1-b]quinazolin-11-one;hydrochloride (CID 159691239) is 7,7-dimethyl-3-[(E)-2-pyridin-2-ylethenyl]-8,9-dihydro-6H-pyrido[2,1-b]quinazolin-11-one;7,7-dimethyl-3-(2-pyridin-2-ylethyl)-8,9-dihydro-6H-pyrido[2,1-b]quinazolin-11-one;hydrochloride.
What is the SMILES notation for 7,7-dimethyl-3-[(E)-2-pyridin-2-ylethenyl]-8,9-dihydro-6H-pyrido[2,1-b]quinazolin-11-one;7,7-dimethyl-3-(2-pyridin-2-ylethyl)-8,9-dihydro-6H-pyrido[2,1-b]quinazolin-11-one;hydrochloride?
The canonical SMILES for 7,7-dimethyl-3-[(E)-2-pyridin-2-ylethenyl]-8,9-dihydro-6H-pyrido[2,1-b]quinazolin-11-one;7,7-dimethyl-3-(2-pyridin-2-ylethyl)-8,9-dihydro-6H-pyrido[2,1-b]quinazolin-11-one;hydrochloride is CC1(C)CCn2c(nc3cc(/C=C/c4ccccn4)ccc3c2=O)C1.CC1(C)CCn2c(nc3cc(CCc4ccccn4)ccc3c2=O)C1.Cl.
What is the InChIKey of 7,7-dimethyl-3-[(E)-2-pyridin-2-ylethenyl]-8,9-dihydro-6H-pyrido[2,1-b]quinazolin-11-one;7,7-dimethyl-3-(2-pyridin-2-ylethyl)-8,9-dihydro-6H-pyrido[2,1-b]quinazolin-11-one;hydrochloride?
The InChIKey is XJTKQAKIUXBEMH-MMVXAHOZSA-N. The full InChI is InChI=1S/C21H23N3O.C21H21N3O.ClH/c2*1-21(2)10-12-24-19(14-21)23-18-13-15(7-9-17(18)20(24)25)6-8-16-5-3-4-11-22-16;/h3-5,7,9,11,13H,6,8,10,12,14H2,1-2H3;3-9,11,13H,10,12,14H2,1-2H3;1H/b;8-6+;.
What are the key properties of 7,7-dimethyl-3-[(E)-2-pyridin-2-ylethenyl]-8,9-dihydro-6H-pyrido[2,1-b]quinazolin-11-one;7,7-dimethyl-3-(2-pyridin-2-ylethyl)-8,9-dihydro-6H-pyrido[2,1-b]quinazolin-11-one;hydrochloride?
7,7-dimethyl-3-[(E)-2-pyridin-2-ylethenyl]-8,9-dihydro-6H-pyrido[2,1-b]quinazolin-11-one;7,7-dimethyl-3-(2-pyridin-2-ylethyl)-8,9-dihydro-6H-pyrido[2,1-b]quinazolin-11-one;hydrochloride has a molecular weight of 701.32 g/mol, XLogP of 7.91, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7,7-dimethyl-3-[(E)-2-pyridin-2-ylethenyl]-8,9-dihydro-6H-pyrido[2,1-b]quinazolin-11-one;7,7-dimethyl-3-(2-pyridin-2-ylethyl)-8,9-dihydro-6H-pyrido[2,1-b]quinazolin-11-one;hydrochloride is sourced from PubChem (CID 159691239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).