(3-carbamoyl-6-chloro-3-hydroxy-1,2-dihydroinden-2-yl) 4-benzyl-1-(6,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)piperidine-4-carboxylate

C33H33ClN4O7 — CID 136508488

IUPAC(3-carbamoyl-6-chloro-3-hydroxy-1,2-dihydroinden-2-yl) 4-benzyl-1-(6,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)piperidine-4-carboxylate
SMILESCOc1cc2nc(N3CCC(Cc4ccccc4)(C(=O)OC4Cc5cc(Cl)ccc5C4(O)C(N)=O)CC3)[nH]c(=O)c2cc1OC
InChIInChI=1S/C33H33ClN4O7/c1-43-25-16-22-24(17-26(25)44-2)36-31(37-28(22)39)38-12-10-32(11-13-38,18-19-6-4-3-5-7-19)30(41)45-27-15-20-14-21(34)8-9-23(20)33(27,42)29(35)40/h3-9,14,16-17,27,42H,10-13,15,18H2,1-2H3,(H2,35,40)(H,36,37,39)
InChIKeyCWUVTGBDUKTCFN-UHFFFAOYSA-N
MW633.10 g/mol
LogP3.26
Rot. Bonds8

About (3-carbamoyl-6-chloro-3-hydroxy-1,2-dihydroinden-2-yl) 4-benzyl-1-(6,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)piperidine-4-carboxylate

(3-carbamoyl-6-chloro-3-hydroxy-1,2-dihydroinden-2-yl) 4-benzyl-1-(6,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)piperidine-4-carboxylate (PubChem CID 136508488) has the molecular formula C33H33ClN4O7 and a molecular weight of 633.10 g/mol. Its IUPAC name is (3-carbamoyl-6-chloro-3-hydroxy-1,2-dihydroinden-2-yl) 4-benzyl-1-(6,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)piperidine-4-carboxylate.

Molecular Properties

Compound Name(3-carbamoyl-6-chloro-3-hydroxy-1,2-dihydroinden-2-yl) 4-benzyl-1-(6,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)piperidine-4-carboxylate
PubChem CID136508488
Molecular FormulaC33H33ClN4O7
Molecular Weight633.10 g/mol
Exact Mass632.20
IUPAC Name(3-carbamoyl-6-chloro-3-hydroxy-1,2-dihydroinden-2-yl) 4-benzyl-1-(6,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)piperidine-4-carboxylate
SMILESCOc1cc2nc(N3CCC(Cc4ccccc4)(C(=O)OC4Cc5cc(Cl)ccc5C4(O)C(N)=O)CC3)[nH]c(=O)c2cc1OC
InChIInChI=1S/C33H33ClN4O7/c1-43-25-16-22-24(17-26(25)44-2)36-31(37-28(22)39)38-12-10-32(11-13-38,18-19-6-4-3-5-7-19)30(41)45-27-15-20-14-21(34)8-9-23(20)33(27,42)29(35)40/h3-9,14,16-17,27,42H,10-13,15,18H2,1-2H3,(H2,35,40)(H,36,37,39)
InChIKeyCWUVTGBDUKTCFN-UHFFFAOYSA-N
XLogP3.26
TPSA157.07 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500633.10
LogP ≤ 53.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Related Compounds

(3-carbamoyl-5,7-difluoro-3-hydroxy-1,2-dihydroinden-2-yl) 4-benzyl-1-(6,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)piperidine-4-carboxylate
CID 136594235
(2-carbamoyloxolan-3-yl) 4-benzyl-1-(6,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)piperidine-4-carboxylate
CID 136654213
4-benzyl-N-cyclopentyl-1-(6,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)piperidine-4-carboxamide
CID 135923305
4-benzyl-1-(6-methoxy-4-oxo-7-propan-2-yloxy-3H-quinazolin-2-yl)piperidine-4-carboxylic acid
CID 137106063
1-(4-amino-6,7-dimethoxyquinazolin-2-yl)-4-benzyl-N-(pyridin-3-ylmethyl)piperidine-4-carboxamide;4-benzyl-1-(6,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)piperidine-4-carboxylic acid
CID 158805663
4-benzyl-1-(7-methylsulfonyl-4-oxo-3H-quinazolin-2-yl)piperidine-4-carboxylic acid
CID 140551085
4-benzyl-1-[4-oxo-7-(trifluoromethyl)-3H-quinazolin-2-yl]piperidine-4-carboxylic acid
CID 140551089
2-(4-benzyl-4-methylpiperidin-1-yl)-6,7-dimethoxy-3H-quinazolin-4-one;N-(5,7-difluoro-1-hydroxy-1,2,3,4-tetrahydronaphthalen-2-yl)formamide
CID 143992862
N,4-dibenzyl-1-(4-oxo-7-propan-2-yloxy-3H-quinazolin-2-yl)piperidine-4-carboxamide
CID 135894292
4-[[1-(6,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)piperidin-4-yl]amino]benzoic acid
CID 135476250
1-(4-amino-6,7-dimethoxyquinazolin-2-yl)-4-benzyl-N-[3,4-bis(ethenyl)cyclohex-3-en-1-yl]piperidine-4-carboxamide
CID 143992927
1-(4-amino-6,7-dimethoxyquinazolin-2-yl)-N-benzyl-4-[(4-fluorophenyl)methyl]piperidine-4-carboxamide;1-(4-amino-6,7-dimethoxyquinazolin-2-yl)-4-benzylpiperidine-4-carboxylic acid
CID 160650056

Frequently Asked Questions

What is the IUPAC name of (3-carbamoyl-6-chloro-3-hydroxy-1,2-dihydroinden-2-yl) 4-benzyl-1-(6,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)piperidine-4-carboxylate?
The IUPAC name of (3-carbamoyl-6-chloro-3-hydroxy-1,2-dihydroinden-2-yl) 4-benzyl-1-(6,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)piperidine-4-carboxylate (CID 136508488) is (3-carbamoyl-6-chloro-3-hydroxy-1,2-dihydroinden-2-yl) 4-benzyl-1-(6,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)piperidine-4-carboxylate.
What is the SMILES notation for (3-carbamoyl-6-chloro-3-hydroxy-1,2-dihydroinden-2-yl) 4-benzyl-1-(6,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)piperidine-4-carboxylate?
The canonical SMILES for (3-carbamoyl-6-chloro-3-hydroxy-1,2-dihydroinden-2-yl) 4-benzyl-1-(6,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)piperidine-4-carboxylate is COc1cc2nc(N3CCC(Cc4ccccc4)(C(=O)OC4Cc5cc(Cl)ccc5C4(O)C(N)=O)CC3)[nH]c(=O)c2cc1OC.
What is the InChIKey of (3-carbamoyl-6-chloro-3-hydroxy-1,2-dihydroinden-2-yl) 4-benzyl-1-(6,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)piperidine-4-carboxylate?
The InChIKey is CWUVTGBDUKTCFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33ClN4O7/c1-43-25-16-22-24(17-26(25)44-2)36-31(37-28(22)39)38-12-10-32(11-13-38,18-19-6-4-3-5-7-19)30(41)45-27-15-20-14-21(34)8-9-23(20)33(27,42)29(35)40/h3-9,14,16-17,27,42H,10-13,15,18H2,1-2H3,(H2,35,40)(H,36,37,39).
What are the key properties of (3-carbamoyl-6-chloro-3-hydroxy-1,2-dihydroinden-2-yl) 4-benzyl-1-(6,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)piperidine-4-carboxylate?
(3-carbamoyl-6-chloro-3-hydroxy-1,2-dihydroinden-2-yl) 4-benzyl-1-(6,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)piperidine-4-carboxylate has a molecular weight of 633.10 g/mol, XLogP of 3.26, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3-carbamoyl-6-chloro-3-hydroxy-1,2-dihydroinden-2-yl) 4-benzyl-1-(6,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)piperidine-4-carboxylate is sourced from PubChem (CID 136508488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).