methyl 3-[[4-(2-oxo-4-phenyl-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]methyl]benzoate

C28H29N3O3 — CID 19423543

IUPACmethyl 3-[[4-(2-oxo-4-phenyl-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]methyl]benzoate
SMILESCOC(=O)c1cccc(CN2CCC(N3C(=O)Nc4ccccc4C3c3ccccc3)CC2)c1
InChIInChI=1S/C28H29N3O3/c1-34-27(32)22-11-7-8-20(18-22)19-30-16-14-23(15-17-30)31-26(21-9-3-2-4-10-21)24-12-5-6-13-25(24)29-28(31)33/h2-13,18,23,26H,14-17,19H2,1H3,(H,29,33)
InChIKeyHTXHTFQPIDPJRA-UHFFFAOYSA-N
MW455.56 g/mol
LogP5.07
Rot. Bonds5

About methyl 3-[[4-(2-oxo-4-phenyl-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]methyl]benzoate

methyl 3-[[4-(2-oxo-4-phenyl-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]methyl]benzoate (PubChem CID 19423543) has the molecular formula C28H29N3O3 and a molecular weight of 455.56 g/mol. Its IUPAC name is methyl 3-[[4-(2-oxo-4-phenyl-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]methyl]benzoate.

Molecular Properties

Compound Namemethyl 3-[[4-(2-oxo-4-phenyl-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]methyl]benzoate
PubChem CID19423543
Molecular FormulaC28H29N3O3
Molecular Weight455.56 g/mol
Exact Mass455.22
IUPAC Namemethyl 3-[[4-(2-oxo-4-phenyl-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]methyl]benzoate
SMILESCOC(=O)c1cccc(CN2CCC(N3C(=O)Nc4ccccc4C3c3ccccc3)CC2)c1
InChIInChI=1S/C28H29N3O3/c1-34-27(32)22-11-7-8-20(18-22)19-30-16-14-23(15-17-30)31-26(21-9-3-2-4-10-21)24-12-5-6-13-25(24)29-28(31)33/h2-13,18,23,26H,14-17,19H2,1H3,(H,29,33)
InChIKeyHTXHTFQPIDPJRA-UHFFFAOYSA-N
XLogP5.07
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.56
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl 3-[[4-(2-oxo-4-phenyl-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]methyl]benzoate with MolForge

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Related Compounds

4-phenyl-3-[1-[[3-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]-1,4-dihydroquinazolin-2-one
CID 10188853
4-phenyl-3-[1-(pyridin-2-ylmethyl)piperidin-4-yl]-1,4-dihydroquinazolin-2-one
CID 19423594
8-hydroxy-4-phenyl-3-[1-[[3-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]-1,4-dihydroquinazolin-2-one
CID 24989178
methyl 3-(4-benzylpiperazin-2-yl)benzoate
CID 162408491
methyl 3-[[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)piperazin-1-yl]methyl]benzoate
CID 89474829
methyl 3-[[4-(ethylaminomethyl)piperidin-1-yl]methyl]benzoate;hydrochloride
CID 120842629
2-[1-[(3-chlorophenyl)methyl]piperidin-4-yl]-1-phenyl-4,5,6,7-tetrahydro-1H-2,4-benzodiazonin-3-one
CID 175655307
4-phenyl-3-piperidin-4-yl-1,4-dihydroquinazolin-2-one;hydrochloride
CID 67627664
methyl 3-[[3-(aminomethyl)pyrrolidin-1-yl]methyl]benzoate
CID 62062528
methyl 3-[[4-(cyclopropanecarbonyl)piperazin-1-yl]methyl]benzoate
CID 59382052
methyl 3-[[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]methyl]benzoate
CID 8721345
3-[(4-phenylpiperidin-1-yl)methyl]benzoic acid
CID 122028587

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[4-(2-oxo-4-phenyl-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]methyl]benzoate?
The IUPAC name of methyl 3-[[4-(2-oxo-4-phenyl-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]methyl]benzoate (CID 19423543) is methyl 3-[[4-(2-oxo-4-phenyl-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]methyl]benzoate.
What is the SMILES notation for methyl 3-[[4-(2-oxo-4-phenyl-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]methyl]benzoate?
The canonical SMILES for methyl 3-[[4-(2-oxo-4-phenyl-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]methyl]benzoate is COC(=O)c1cccc(CN2CCC(N3C(=O)Nc4ccccc4C3c3ccccc3)CC2)c1.
What is the InChIKey of methyl 3-[[4-(2-oxo-4-phenyl-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]methyl]benzoate?
The InChIKey is HTXHTFQPIDPJRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N3O3/c1-34-27(32)22-11-7-8-20(18-22)19-30-16-14-23(15-17-30)31-26(21-9-3-2-4-10-21)24-12-5-6-13-25(24)29-28(31)33/h2-13,18,23,26H,14-17,19H2,1H3,(H,29,33).
What are the key properties of methyl 3-[[4-(2-oxo-4-phenyl-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]methyl]benzoate?
methyl 3-[[4-(2-oxo-4-phenyl-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]methyl]benzoate has a molecular weight of 455.56 g/mol, XLogP of 5.07, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[4-(2-oxo-4-phenyl-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]methyl]benzoate is sourced from PubChem (CID 19423543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).