3-[1-(2-chloro-6,7-dimethoxyquinazolin-4-yl)piperidin-4-yl]-6-methyl-1H-benzimidazol-2-one

C23H24ClN5O3 — CID 139785905

IUPAC3-[1-(2-chloro-6,7-dimethoxyquinazolin-4-yl)piperidin-4-yl]-6-methyl-1H-benzimidazol-2-one
SMILESCOc1cc2nc(Cl)nc(N3CCC(n4c(=O)[nH]c5cc(C)ccc54)CC3)c2cc1OC
InChIInChI=1S/C23H24ClN5O3/c1-13-4-5-18-17(10-13)26-23(30)29(18)14-6-8-28(9-7-14)21-15-11-19(31-2)20(32-3)12-16(15)25-22(24)27-21/h4-5,10-12,14H,6-9H2,1-3H3,(H,26,30)
InChIKeyYMWOJMKTFGCZAL-UHFFFAOYSA-N
MW453.93 g/mol
LogP4.09
Rot. Bonds4

About 3-[1-(2-chloro-6,7-dimethoxyquinazolin-4-yl)piperidin-4-yl]-6-methyl-1H-benzimidazol-2-one

3-[1-(2-chloro-6,7-dimethoxyquinazolin-4-yl)piperidin-4-yl]-6-methyl-1H-benzimidazol-2-one (PubChem CID 139785905) has the molecular formula C23H24ClN5O3 and a molecular weight of 453.93 g/mol. Its IUPAC name is 3-[1-(2-chloro-6,7-dimethoxyquinazolin-4-yl)piperidin-4-yl]-6-methyl-1H-benzimidazol-2-one.

Molecular Properties

Compound Name3-[1-(2-chloro-6,7-dimethoxyquinazolin-4-yl)piperidin-4-yl]-6-methyl-1H-benzimidazol-2-one
PubChem CID139785905
Molecular FormulaC23H24ClN5O3
Molecular Weight453.93 g/mol
Exact Mass453.16
IUPAC Name3-[1-(2-chloro-6,7-dimethoxyquinazolin-4-yl)piperidin-4-yl]-6-methyl-1H-benzimidazol-2-one
SMILESCOc1cc2nc(Cl)nc(N3CCC(n4c(=O)[nH]c5cc(C)ccc54)CC3)c2cc1OC
InChIInChI=1S/C23H24ClN5O3/c1-13-4-5-18-17(10-13)26-23(30)29(18)14-6-8-28(9-7-14)21-15-11-19(31-2)20(32-3)12-16(15)25-22(24)27-21/h4-5,10-12,14H,6-9H2,1-3H3,(H,26,30)
InChIKeyYMWOJMKTFGCZAL-UHFFFAOYSA-N
XLogP4.09
TPSA85.27 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.93
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 3-[1-(2-chloro-6,7-dimethoxyquinazolin-4-yl)piperidin-4-yl]-6-methyl-1H-benzimidazol-2-one with MolForge

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Related Compounds

3-[1-(2-chloro-6,7-dimethoxyquinazolin-4-yl)piperidin-4-yl]-6-methyl-2-phenylquinazolin-4-one
CID 139931707
6-methyl-3-[1-(6-methylquinazolin-4-yl)piperidin-4-yl]-1H-benzimidazol-2-one
CID 139785898
5-bromo-3-[1-(6,7-dimethoxyquinazolin-4-yl)piperidin-4-yl]-6-methyl-1H-benzimidazol-2-one
CID 139785951
3-[1-(2-chloro-6,7-dimethoxyquinazolin-4-yl)piperidin-4-yl]-1-ethyl-6-nitroquinazoline-2,4-dione
CID 22923434
2-[1-(2-chloro-6,7-dimethoxyquinazolin-4-yl)piperidin-4-yl]ethanol
CID 175341793
3-[1-(6,7-dimethoxyquinazolin-4-yl)piperidin-4-yl]-1H-quinazoline-2,4-dione
CID 14668436
1,3-dibutyl-8-[4-(5-methyl-2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]imidazo[4,5-g]quinazolin-2-one
CID 139785963
6-methyl-3-(1-methylpyrrolidin-3-yl)-1H-benzimidazol-2-one
CID 117207011
2-(3-chloro-4-methoxyphenyl)-4-(5-methyl-2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxamide
CID 175549227
1-butyl-3-[1-(6,7-dimethoxyquinazolin-4-yl)piperidin-4-yl]-6-methylquinazoline-2,4-dione
CID 22923409
6-methyl-3-[1-(4-methylpyrrolidin-3-yl)piperidin-4-yl]-1H-benzimidazol-2-one
CID 68633558
tert-butyl 4-(5-chloro-6-methoxy-2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxylate
CID 59850206

Frequently Asked Questions

What is the IUPAC name of 3-[1-(2-chloro-6,7-dimethoxyquinazolin-4-yl)piperidin-4-yl]-6-methyl-1H-benzimidazol-2-one?
The IUPAC name of 3-[1-(2-chloro-6,7-dimethoxyquinazolin-4-yl)piperidin-4-yl]-6-methyl-1H-benzimidazol-2-one (CID 139785905) is 3-[1-(2-chloro-6,7-dimethoxyquinazolin-4-yl)piperidin-4-yl]-6-methyl-1H-benzimidazol-2-one.
What is the SMILES notation for 3-[1-(2-chloro-6,7-dimethoxyquinazolin-4-yl)piperidin-4-yl]-6-methyl-1H-benzimidazol-2-one?
The canonical SMILES for 3-[1-(2-chloro-6,7-dimethoxyquinazolin-4-yl)piperidin-4-yl]-6-methyl-1H-benzimidazol-2-one is COc1cc2nc(Cl)nc(N3CCC(n4c(=O)[nH]c5cc(C)ccc54)CC3)c2cc1OC.
What is the InChIKey of 3-[1-(2-chloro-6,7-dimethoxyquinazolin-4-yl)piperidin-4-yl]-6-methyl-1H-benzimidazol-2-one?
The InChIKey is YMWOJMKTFGCZAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24ClN5O3/c1-13-4-5-18-17(10-13)26-23(30)29(18)14-6-8-28(9-7-14)21-15-11-19(31-2)20(32-3)12-16(15)25-22(24)27-21/h4-5,10-12,14H,6-9H2,1-3H3,(H,26,30).
What are the key properties of 3-[1-(2-chloro-6,7-dimethoxyquinazolin-4-yl)piperidin-4-yl]-6-methyl-1H-benzimidazol-2-one?
3-[1-(2-chloro-6,7-dimethoxyquinazolin-4-yl)piperidin-4-yl]-6-methyl-1H-benzimidazol-2-one has a molecular weight of 453.93 g/mol, XLogP of 4.09, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(2-chloro-6,7-dimethoxyquinazolin-4-yl)piperidin-4-yl]-6-methyl-1H-benzimidazol-2-one is sourced from PubChem (CID 139785905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).