2-[4-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-4-oxobutyl]-3H-quinazolin-4-one;hydrochloride

C19H25ClN4O2 — CID 137078552

IUPAC2-[4-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-4-oxobutyl]-3H-quinazolin-4-one;hydrochloride
SMILESCl.O=C(CCCc1nc2ccccc2c(=O)[nH]1)N1CCC2CCC(C1)N2
InChIInChI=1S/C19H24N4O2.ClH/c24-18(23-11-10-13-8-9-14(12-23)20-13)7-3-6-17-21-16-5-2-1-4-15(16)19(25)22-17;/h1-2,4-5,13-14,20H,3,6-12H2,(H,21,22,25);1H
InChIKeyGCZPTHSIPITAHT-UHFFFAOYSA-N
MW376.89 g/mol
LogP2.02
Rot. Bonds4

About 2-[4-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-4-oxobutyl]-3H-quinazolin-4-one;hydrochloride

2-[4-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-4-oxobutyl]-3H-quinazolin-4-one;hydrochloride (PubChem CID 137078552) has the molecular formula C19H25ClN4O2 and a molecular weight of 376.89 g/mol. Its IUPAC name is 2-[4-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-4-oxobutyl]-3H-quinazolin-4-one;hydrochloride.

Molecular Properties

Compound Name2-[4-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-4-oxobutyl]-3H-quinazolin-4-one;hydrochloride
PubChem CID137078552
Molecular FormulaC19H25ClN4O2
Molecular Weight376.89 g/mol
Exact Mass376.17
IUPAC Name2-[4-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-4-oxobutyl]-3H-quinazolin-4-one;hydrochloride
SMILESCl.O=C(CCCc1nc2ccccc2c(=O)[nH]1)N1CCC2CCC(C1)N2
InChIInChI=1S/C19H24N4O2.ClH/c24-18(23-11-10-13-8-9-14(12-23)20-13)7-3-6-17-21-16-5-2-1-4-15(16)19(25)22-17;/h1-2,4-5,13-14,20H,3,6-12H2,(H,21,22,25);1H
InChIKeyGCZPTHSIPITAHT-UHFFFAOYSA-N
XLogP2.02
TPSA78.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.89
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[4-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-4-oxobutyl]-3H-quinazolin-4-one;hydrochloride with MolForge

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Related Compounds

2-[4-[(2S)-2-methylmorpholin-4-yl]-4-oxobutyl]-3H-quinazolin-4-one
CID 135933709
2-[4-[4-(4-hydroxybenzoyl)piperidin-1-yl]-4-oxobutyl]-3H-quinazolin-4-one
CID 135949295
1-[4-(4-oxo-3H-quinazolin-2-yl)butanoyl]-N-phenylpiperidine-3-carboxamide
CID 137316079
2-[4-[4-[(2E)-2-(dimethylaminomethylidene)but-3-enoyl]piperidin-1-yl]-4-oxobutyl]-3H-quinazolin-4-one
CID 137218698
N-cyclopropyl-2-[4-[4-(4-oxo-3H-quinazolin-2-yl)butanoyl]piperazin-1-yl]propanamide
CID 137278349
2-[3-oxo-3-[3-(trifluoromethyl)piperidin-1-yl]propyl]-3H-quinazolin-4-one
CID 135587910
2-[4-[4-(2,1-benzoxazol-3-yl)piperazin-1-yl]-4-oxobutyl]-3H-quinazolin-4-one
CID 136628924
3-[3-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-oxopropyl]-1,2,3-benzotriazin-4-one;hydrochloride
CID 119635546
2-[4-[3-(dimethylamino)-2-methylpyrrolidin-1-yl]-4-oxobutyl]-3H-quinazolin-4-one
CID 136545155
2-[3-oxo-3-[(2S)-2-phenylmorpholin-4-yl]propyl]-3H-quinazolin-4-one
CID 135922620
2-[4-(4-oxo-3H-quinazolin-2-yl)butanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid
CID 137168934
methane;2-[4-[4-(1-methylimidazole-2-carbonyl)piperidin-1-yl]-4-oxobutyl]-3H-quinazolin-4-one;(1-methylimidazol-2-yl)-piperidin-4-ylmethanone;4-(4-oxo-3H-quinazolin-2-yl)butanoic acid
CID 158124837

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-4-oxobutyl]-3H-quinazolin-4-one;hydrochloride?
The IUPAC name of 2-[4-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-4-oxobutyl]-3H-quinazolin-4-one;hydrochloride (CID 137078552) is 2-[4-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-4-oxobutyl]-3H-quinazolin-4-one;hydrochloride.
What is the SMILES notation for 2-[4-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-4-oxobutyl]-3H-quinazolin-4-one;hydrochloride?
The canonical SMILES for 2-[4-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-4-oxobutyl]-3H-quinazolin-4-one;hydrochloride is Cl.O=C(CCCc1nc2ccccc2c(=O)[nH]1)N1CCC2CCC(C1)N2.
What is the InChIKey of 2-[4-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-4-oxobutyl]-3H-quinazolin-4-one;hydrochloride?
The InChIKey is GCZPTHSIPITAHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N4O2.ClH/c24-18(23-11-10-13-8-9-14(12-23)20-13)7-3-6-17-21-16-5-2-1-4-15(16)19(25)22-17;/h1-2,4-5,13-14,20H,3,6-12H2,(H,21,22,25);1H.
What are the key properties of 2-[4-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-4-oxobutyl]-3H-quinazolin-4-one;hydrochloride?
2-[4-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-4-oxobutyl]-3H-quinazolin-4-one;hydrochloride has a molecular weight of 376.89 g/mol, XLogP of 2.02, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-4-oxobutyl]-3H-quinazolin-4-one;hydrochloride is sourced from PubChem (CID 137078552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).