7-chloro-2-[[(2S)-2-(1-methylpyrrol-2-yl)pyrrolidin-1-ium-1-yl]methyl]-3H-quinazolin-4-one

C18H20ClN4O+ — CID 135788182

IUPAC7-chloro-2-[[(2S)-2-(1-methylpyrrol-2-yl)pyrrolidin-1-ium-1-yl]methyl]-3H-quinazolin-4-one
SMILESCn1cccc1[C@@H]1CCC[NH+]1Cc1nc2cc(Cl)ccc2c(=O)[nH]1
InChIInChI=1S/C18H19ClN4O/c1-22-8-2-4-15(22)16-5-3-9-23(16)11-17-20-14-10-12(19)6-7-13(14)18(24)21-17/h2,4,6-8,10,16H,3,5,9,11H2,1H3,(H,20,21,24)/p+1/t16-/m0/s1
InChIKeyYOLVJZYZIPWKIJ-INIZCTEOSA-O
MW343.84 g/mol
LogP1.84
Rot. Bonds3

About 7-chloro-2-[[(2S)-2-(1-methylpyrrol-2-yl)pyrrolidin-1-ium-1-yl]methyl]-3H-quinazolin-4-one

7-chloro-2-[[(2S)-2-(1-methylpyrrol-2-yl)pyrrolidin-1-ium-1-yl]methyl]-3H-quinazolin-4-one (PubChem CID 135788182) has the molecular formula C18H20ClN4O+ and a molecular weight of 343.84 g/mol. Its IUPAC name is 7-chloro-2-[[(2S)-2-(1-methylpyrrol-2-yl)pyrrolidin-1-ium-1-yl]methyl]-3H-quinazolin-4-one.

Molecular Properties

Compound Name7-chloro-2-[[(2S)-2-(1-methylpyrrol-2-yl)pyrrolidin-1-ium-1-yl]methyl]-3H-quinazolin-4-one
PubChem CID135788182
Molecular FormulaC18H20ClN4O+
Molecular Weight343.84 g/mol
Exact Mass343.13
IUPAC Name7-chloro-2-[[(2S)-2-(1-methylpyrrol-2-yl)pyrrolidin-1-ium-1-yl]methyl]-3H-quinazolin-4-one
SMILESCn1cccc1[C@@H]1CCC[NH+]1Cc1nc2cc(Cl)ccc2c(=O)[nH]1
InChIInChI=1S/C18H19ClN4O/c1-22-8-2-4-15(22)16-5-3-9-23(16)11-17-20-14-10-12(19)6-7-13(14)18(24)21-17/h2,4,6-8,10,16H,3,5,9,11H2,1H3,(H,20,21,24)/p+1/t16-/m0/s1
InChIKeyYOLVJZYZIPWKIJ-INIZCTEOSA-O
XLogP1.84
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.84
LogP ≤ 51.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 7-chloro-2-[[(2S)-2-(1-methylpyrrol-2-yl)pyrrolidin-1-ium-1-yl]methyl]-3H-quinazolin-4-one with MolForge

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Related Compounds

2-[[(2R)-2-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]methyl]-7-chloro-3H-quinazolin-4-one
CID 135751834
2-[[(2R)-2-(1-methylpyrrol-2-yl)pyrrolidin-1-ium-1-yl]methyl]-3H-[1]benzofuro[3,2-d]pyrimidin-4-one
CID 135751423
6-chloro-2-[[2-(1-methylpyrrol-2-yl)pyrrolidin-1-yl]methyl]-3H-quinazolin-4-one
CID 135812515
2-[[(4aR,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-1-ium-1-yl]methyl]-3H-quinazolin-4-one
CID 135754002
7-chloro-2-[[4-(2,3-dimethylphenyl)piperazin-1-ium-1-yl]methyl]-3H-quinazolin-4-one
CID 135807949
7-chloro-2-[[4-(4-fluorophenyl)piperazin-1-ium-1-yl]methyl]-3H-quinazolin-4-one
CID 135612957
7-chloro-2-[[(1-methylpyrazol-3-yl)amino]methyl]-3H-quinazolin-4-one
CID 136921064
7-chloro-2-[[4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazin-1-ium-1-yl]methyl]-3H-quinazolin-4-one
CID 135724919
2-(2-aminopropyl)-7-chloro-3H-quinazolin-4-one
CID 136917917
7-chloro-2-[[4-[(4-chlorophenyl)methyl]piperazin-1-yl]methyl]-3H-quinazolin-4-one
CID 135951727
7-chloro-2-[(3,4-difluorophenyl)sulfanylmethyl]-3H-quinazolin-4-one
CID 135722556
7-chloro-2-(1,4,5,6-tetrahydropyrimidin-2-ylsulfanylmethyl)-3H-quinazolin-4-one;hydrochloride
CID 135891125

Frequently Asked Questions

What is the IUPAC name of 7-chloro-2-[[(2S)-2-(1-methylpyrrol-2-yl)pyrrolidin-1-ium-1-yl]methyl]-3H-quinazolin-4-one?
The IUPAC name of 7-chloro-2-[[(2S)-2-(1-methylpyrrol-2-yl)pyrrolidin-1-ium-1-yl]methyl]-3H-quinazolin-4-one (CID 135788182) is 7-chloro-2-[[(2S)-2-(1-methylpyrrol-2-yl)pyrrolidin-1-ium-1-yl]methyl]-3H-quinazolin-4-one.
What is the SMILES notation for 7-chloro-2-[[(2S)-2-(1-methylpyrrol-2-yl)pyrrolidin-1-ium-1-yl]methyl]-3H-quinazolin-4-one?
The canonical SMILES for 7-chloro-2-[[(2S)-2-(1-methylpyrrol-2-yl)pyrrolidin-1-ium-1-yl]methyl]-3H-quinazolin-4-one is Cn1cccc1[C@@H]1CCC[NH+]1Cc1nc2cc(Cl)ccc2c(=O)[nH]1.
What is the InChIKey of 7-chloro-2-[[(2S)-2-(1-methylpyrrol-2-yl)pyrrolidin-1-ium-1-yl]methyl]-3H-quinazolin-4-one?
The InChIKey is YOLVJZYZIPWKIJ-INIZCTEOSA-O. The full InChI is InChI=1S/C18H19ClN4O/c1-22-8-2-4-15(22)16-5-3-9-23(16)11-17-20-14-10-12(19)6-7-13(14)18(24)21-17/h2,4,6-8,10,16H,3,5,9,11H2,1H3,(H,20,21,24)/p+1/t16-/m0/s1.
What are the key properties of 7-chloro-2-[[(2S)-2-(1-methylpyrrol-2-yl)pyrrolidin-1-ium-1-yl]methyl]-3H-quinazolin-4-one?
7-chloro-2-[[(2S)-2-(1-methylpyrrol-2-yl)pyrrolidin-1-ium-1-yl]methyl]-3H-quinazolin-4-one has a molecular weight of 343.84 g/mol, XLogP of 1.84, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-2-[[(2S)-2-(1-methylpyrrol-2-yl)pyrrolidin-1-ium-1-yl]methyl]-3H-quinazolin-4-one is sourced from PubChem (CID 135788182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).