ethyl 4-[[4-[1-(quinazoline-6-carbonyl)piperidin-4-yl]phenyl]carbamoyl]benzoate

C30H28N4O4 — CID 171684166

IUPACethyl 4-[[4-[1-(quinazoline-6-carbonyl)piperidin-4-yl]phenyl]carbamoyl]benzoate
SMILESCCOC(=O)c1ccc(C(=O)Nc2ccc(C3CCN(C(=O)c4ccc5ncncc5c4)CC3)cc2)cc1
InChIInChI=1S/C30H28N4O4/c1-2-38-30(37)23-5-3-22(4-6-23)28(35)33-26-10-7-20(8-11-26)21-13-15-34(16-14-21)29(36)24-9-12-27-25(17-24)18-31-19-32-27/h3-12,17-19,21H,2,13-16H2,1H3,(H,33,35)
InChIKeyMTHIBLIXRBKFMR-UHFFFAOYSA-N
MW508.58 g/mol
LogP5.08
Rot. Bonds6

About ethyl 4-[[4-[1-(quinazoline-6-carbonyl)piperidin-4-yl]phenyl]carbamoyl]benzoate

ethyl 4-[[4-[1-(quinazoline-6-carbonyl)piperidin-4-yl]phenyl]carbamoyl]benzoate (PubChem CID 171684166) has the molecular formula C30H28N4O4 and a molecular weight of 508.58 g/mol. Its IUPAC name is ethyl 4-[[4-[1-(quinazoline-6-carbonyl)piperidin-4-yl]phenyl]carbamoyl]benzoate.

Molecular Properties

Compound Nameethyl 4-[[4-[1-(quinazoline-6-carbonyl)piperidin-4-yl]phenyl]carbamoyl]benzoate
PubChem CID171684166
Molecular FormulaC30H28N4O4
Molecular Weight508.58 g/mol
Exact Mass508.21
IUPAC Nameethyl 4-[[4-[1-(quinazoline-6-carbonyl)piperidin-4-yl]phenyl]carbamoyl]benzoate
SMILESCCOC(=O)c1ccc(C(=O)Nc2ccc(C3CCN(C(=O)c4ccc5ncncc5c4)CC3)cc2)cc1
InChIInChI=1S/C30H28N4O4/c1-2-38-30(37)23-5-3-22(4-6-23)28(35)33-26-10-7-20(8-11-26)21-13-15-34(16-14-21)29(36)24-9-12-27-25(17-24)18-31-19-32-27/h3-12,17-19,21H,2,13-16H2,1H3,(H,33,35)
InChIKeyMTHIBLIXRBKFMR-UHFFFAOYSA-N
XLogP5.08
TPSA101.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.58
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl 4-[[4-[1-(quinazoline-6-carbonyl)piperidin-4-yl]phenyl]carbamoyl]benzoate with MolForge

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Related Compounds

N-[4-[1-(quinazoline-6-carbonyl)piperidin-4-yl]phenyl]-2-[3-(trifluoromethyl)phenyl]acetamide
CID 171685190
ethyl 4-[[3-(morpholine-4-carbonyl)benzoyl]amino]benzoate
CID 109052957
ethyl 4-[4-[4-[(3-fluoro-2-nitrobenzoyl)amino]phenyl]piperidine-1-carbonyl]benzoate
CID 171678343
ethyl 2-fluoro-3-[[4-[1-(1H-pyrrolo[2,3-b]pyridine-5-carbonyl)piperidin-4-yl]phenyl]carbamoyl]benzoate
CID 171681767
ethyl 4-[[6-(4-methylpiperidine-1-carbonyl)pyridine-2-carbonyl]amino]benzoate
CID 109095536
N-[4-[1-(3-fluoro-4-methylsulfonylbenzoyl)piperidin-4-yl]phenyl]quinoline-6-carboxamide
CID 171678356
methyl 6-[4-[4-([1,2,4]triazolo[1,5-a]pyridine-2-carbonylamino)phenyl]piperidine-1-carbonyl]naphthalene-2-carboxylate
CID 171681800
ethyl 3-cyclopropylquinoline-6-carboxylate
CID 139487727
4-(cyclopropylmethoxy)-N-[4-[1-(5-fluoro-6-methoxypyridine-3-carbonyl)piperidin-4-yl]phenyl]benzamide
CID 171684282
ethyl 4-[4-[[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]carbamoyl]phenyl]piperidine-1-carboxylate
CID 155688953
methyl 4-[[5-(4-methylpiperidine-1-carbonyl)pyridine-3-carbonyl]amino]benzoate
CID 109103267
2-(4-ethoxy-3-methoxyphenyl)-N-[4-[1-(2-methylindazole-5-carbonyl)piperidin-4-yl]phenyl]acetamide
CID 171684328

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[4-[1-(quinazoline-6-carbonyl)piperidin-4-yl]phenyl]carbamoyl]benzoate?
The IUPAC name of ethyl 4-[[4-[1-(quinazoline-6-carbonyl)piperidin-4-yl]phenyl]carbamoyl]benzoate (CID 171684166) is ethyl 4-[[4-[1-(quinazoline-6-carbonyl)piperidin-4-yl]phenyl]carbamoyl]benzoate.
What is the SMILES notation for ethyl 4-[[4-[1-(quinazoline-6-carbonyl)piperidin-4-yl]phenyl]carbamoyl]benzoate?
The canonical SMILES for ethyl 4-[[4-[1-(quinazoline-6-carbonyl)piperidin-4-yl]phenyl]carbamoyl]benzoate is CCOC(=O)c1ccc(C(=O)Nc2ccc(C3CCN(C(=O)c4ccc5ncncc5c4)CC3)cc2)cc1.
What is the InChIKey of ethyl 4-[[4-[1-(quinazoline-6-carbonyl)piperidin-4-yl]phenyl]carbamoyl]benzoate?
The InChIKey is MTHIBLIXRBKFMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28N4O4/c1-2-38-30(37)23-5-3-22(4-6-23)28(35)33-26-10-7-20(8-11-26)21-13-15-34(16-14-21)29(36)24-9-12-27-25(17-24)18-31-19-32-27/h3-12,17-19,21H,2,13-16H2,1H3,(H,33,35).
What are the key properties of ethyl 4-[[4-[1-(quinazoline-6-carbonyl)piperidin-4-yl]phenyl]carbamoyl]benzoate?
ethyl 4-[[4-[1-(quinazoline-6-carbonyl)piperidin-4-yl]phenyl]carbamoyl]benzoate has a molecular weight of 508.58 g/mol, XLogP of 5.08, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[4-[1-(quinazoline-6-carbonyl)piperidin-4-yl]phenyl]carbamoyl]benzoate is sourced from PubChem (CID 171684166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).