(2-carbamoyloxolan-3-yl) 4-benzyl-1-(6,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)piperidine-4-carboxylate

C28H32N4O7 — CID 136654213

IUPAC(2-carbamoyloxolan-3-yl) 4-benzyl-1-(6,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)piperidine-4-carboxylate
SMILESCOc1cc2nc(N3CCC(Cc4ccccc4)(C(=O)OC4CCOC4C(N)=O)CC3)[nH]c(=O)c2cc1OC
InChIInChI=1S/C28H32N4O7/c1-36-21-14-18-19(15-22(21)37-2)30-27(31-25(18)34)32-11-9-28(10-12-32,16-17-6-4-3-5-7-17)26(35)39-20-8-13-38-23(20)24(29)33/h3-7,14-15,20,23H,8-13,16H2,1-2H3,(H2,29,33)(H,30,31,34)
InChIKeyDZJNFSJZLYAOKP-UHFFFAOYSA-N
MW536.59 g/mol
LogP1.96
Rot. Bonds8

About (2-carbamoyloxolan-3-yl) 4-benzyl-1-(6,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)piperidine-4-carboxylate

(2-carbamoyloxolan-3-yl) 4-benzyl-1-(6,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)piperidine-4-carboxylate (PubChem CID 136654213) has the molecular formula C28H32N4O7 and a molecular weight of 536.59 g/mol. Its IUPAC name is (2-carbamoyloxolan-3-yl) 4-benzyl-1-(6,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)piperidine-4-carboxylate.

Molecular Properties

Compound Name(2-carbamoyloxolan-3-yl) 4-benzyl-1-(6,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)piperidine-4-carboxylate
PubChem CID136654213
Molecular FormulaC28H32N4O7
Molecular Weight536.59 g/mol
Exact Mass536.23
IUPAC Name(2-carbamoyloxolan-3-yl) 4-benzyl-1-(6,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)piperidine-4-carboxylate
SMILESCOc1cc2nc(N3CCC(Cc4ccccc4)(C(=O)OC4CCOC4C(N)=O)CC3)[nH]c(=O)c2cc1OC
InChIInChI=1S/C28H32N4O7/c1-36-21-14-18-19(15-22(21)37-2)30-27(31-25(18)34)32-11-9-28(10-12-32,16-17-6-4-3-5-7-17)26(35)39-20-8-13-38-23(20)24(29)33/h3-7,14-15,20,23H,8-13,16H2,1-2H3,(H2,29,33)(H,30,31,34)
InChIKeyDZJNFSJZLYAOKP-UHFFFAOYSA-N
XLogP1.96
TPSA146.07 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.59
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of (2-carbamoyloxolan-3-yl) 4-benzyl-1-(6,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)piperidine-4-carboxylate?
The IUPAC name of (2-carbamoyloxolan-3-yl) 4-benzyl-1-(6,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)piperidine-4-carboxylate (CID 136654213) is (2-carbamoyloxolan-3-yl) 4-benzyl-1-(6,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)piperidine-4-carboxylate.
What is the SMILES notation for (2-carbamoyloxolan-3-yl) 4-benzyl-1-(6,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)piperidine-4-carboxylate?
The canonical SMILES for (2-carbamoyloxolan-3-yl) 4-benzyl-1-(6,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)piperidine-4-carboxylate is COc1cc2nc(N3CCC(Cc4ccccc4)(C(=O)OC4CCOC4C(N)=O)CC3)[nH]c(=O)c2cc1OC.
What is the InChIKey of (2-carbamoyloxolan-3-yl) 4-benzyl-1-(6,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)piperidine-4-carboxylate?
The InChIKey is DZJNFSJZLYAOKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N4O7/c1-36-21-14-18-19(15-22(21)37-2)30-27(31-25(18)34)32-11-9-28(10-12-32,16-17-6-4-3-5-7-17)26(35)39-20-8-13-38-23(20)24(29)33/h3-7,14-15,20,23H,8-13,16H2,1-2H3,(H2,29,33)(H,30,31,34).
What are the key properties of (2-carbamoyloxolan-3-yl) 4-benzyl-1-(6,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)piperidine-4-carboxylate?
(2-carbamoyloxolan-3-yl) 4-benzyl-1-(6,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)piperidine-4-carboxylate has a molecular weight of 536.59 g/mol, XLogP of 1.96, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2-carbamoyloxolan-3-yl) 4-benzyl-1-(6,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)piperidine-4-carboxylate is sourced from PubChem (CID 136654213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).