N-benzyl-2-(cyclobutylmethyl)-1-(6,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)piperidine-4-carboxamide

C28H34N4O4 — CID 135923320

IUPACN-benzyl-2-(cyclobutylmethyl)-1-(6,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)piperidine-4-carboxamide
SMILESCOc1cc2nc(N3CCC(C(=O)NCc4ccccc4)CC3CC3CCC3)[nH]c(=O)c2cc1OC
InChIInChI=1S/C28H34N4O4/c1-35-24-15-22-23(16-25(24)36-2)30-28(31-27(22)34)32-12-11-20(14-21(32)13-18-9-6-10-18)26(33)29-17-19-7-4-3-5-8-19/h3-5,7-8,15-16,18,20-21H,6,9-14,17H2,1-2H3,(H,29,33)(H,30,31,34)
InChIKeyOXTYBNBLHXCQGC-UHFFFAOYSA-N
MW490.60 g/mol
LogP4.03
Rot. Bonds8

About N-benzyl-2-(cyclobutylmethyl)-1-(6,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)piperidine-4-carboxamide

N-benzyl-2-(cyclobutylmethyl)-1-(6,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)piperidine-4-carboxamide (PubChem CID 135923320) has the molecular formula C28H34N4O4 and a molecular weight of 490.60 g/mol. Its IUPAC name is N-benzyl-2-(cyclobutylmethyl)-1-(6,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)piperidine-4-carboxamide.

Molecular Properties

Compound NameN-benzyl-2-(cyclobutylmethyl)-1-(6,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)piperidine-4-carboxamide
PubChem CID135923320
Molecular FormulaC28H34N4O4
Molecular Weight490.60 g/mol
Exact Mass490.26
IUPAC NameN-benzyl-2-(cyclobutylmethyl)-1-(6,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)piperidine-4-carboxamide
SMILESCOc1cc2nc(N3CCC(C(=O)NCc4ccccc4)CC3CC3CCC3)[nH]c(=O)c2cc1OC
InChIInChI=1S/C28H34N4O4/c1-35-24-15-22-23(16-25(24)36-2)30-28(31-27(22)34)32-12-11-20(14-21(32)13-18-9-6-10-18)26(33)29-17-19-7-4-3-5-8-19/h3-5,7-8,15-16,18,20-21H,6,9-14,17H2,1-2H3,(H,29,33)(H,30,31,34)
InChIKeyOXTYBNBLHXCQGC-UHFFFAOYSA-N
XLogP4.03
TPSA96.55 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.60
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-(cyclobutylmethyl)-1-(6,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)piperidine-4-carboxamide?
The IUPAC name of N-benzyl-2-(cyclobutylmethyl)-1-(6,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)piperidine-4-carboxamide (CID 135923320) is N-benzyl-2-(cyclobutylmethyl)-1-(6,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)piperidine-4-carboxamide.
What is the SMILES notation for N-benzyl-2-(cyclobutylmethyl)-1-(6,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)piperidine-4-carboxamide?
The canonical SMILES for N-benzyl-2-(cyclobutylmethyl)-1-(6,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)piperidine-4-carboxamide is COc1cc2nc(N3CCC(C(=O)NCc4ccccc4)CC3CC3CCC3)[nH]c(=O)c2cc1OC.
What is the InChIKey of N-benzyl-2-(cyclobutylmethyl)-1-(6,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)piperidine-4-carboxamide?
The InChIKey is OXTYBNBLHXCQGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N4O4/c1-35-24-15-22-23(16-25(24)36-2)30-28(31-27(22)34)32-12-11-20(14-21(32)13-18-9-6-10-18)26(33)29-17-19-7-4-3-5-8-19/h3-5,7-8,15-16,18,20-21H,6,9-14,17H2,1-2H3,(H,29,33)(H,30,31,34).
What are the key properties of N-benzyl-2-(cyclobutylmethyl)-1-(6,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)piperidine-4-carboxamide?
N-benzyl-2-(cyclobutylmethyl)-1-(6,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)piperidine-4-carboxamide has a molecular weight of 490.60 g/mol, XLogP of 4.03, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-(cyclobutylmethyl)-1-(6,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)piperidine-4-carboxamide is sourced from PubChem (CID 135923320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).