1-(4-amino-6,7-dimethoxyquinazolin-2-yl)-4-benzyl-N-[1-(4-chlorophenyl)ethyl]piperidine-4-carboxamide;1-(4-amino-6,7-dimethoxyquinazolin-2-yl)-4-benzylpiperidine-4-carboxylic acid

C54H60ClN9O7 — CID 158244565

IUPAC1-(4-amino-6,7-dimethoxyquinazolin-2-yl)-4-benzyl-N-[1-(4-chlorophenyl)ethyl]piperidine-4-carboxamide;1-(4-amino-6,7-dimethoxyquinazolin-2-yl)-4-benzylpiperidine-4-carboxylic acid
SMILESCOc1cc2nc(N3CCC(Cc4ccccc4)(C(=O)NC(C)c4ccc(Cl)cc4)CC3)nc(N)c2cc1OC.COc1cc2nc(N3CCC(Cc4ccccc4)(C(=O)O)CC3)nc(N)c2cc1OC
InChIInChI=1S/C31H34ClN5O3.C23H26N4O4/c1-20(22-9-11-23(32)12-10-22)34-29(38)31(19-21-7-5-4-6-8-21)13-15-37(16-14-31)30-35-25-18-27(40-3)26(39-2)17-24(25)28(33)36-30;1-30-18-12-16-17(13-19(18)31-2)25-22(26-20(16)24)27-10-8-23(9-11-27,21(28)29)14-15-6-4-3-5-7-15/h4-12,17-18,20H,13-16,19H2,1-3H3,(H,34,38)(H2,33,35,36);3-7,12-13H,8-11,14H2,1-2H3,(H,28,29)(H2,24,25,26)
InChIKeyGFYQSWUPFNQHQN-UHFFFAOYSA-N
MW982.58 g/mol
LogP8.73
Rot. Bonds14

About 1-(4-amino-6,7-dimethoxyquinazolin-2-yl)-4-benzyl-N-[1-(4-chlorophenyl)ethyl]piperidine-4-carboxamide;1-(4-amino-6,7-dimethoxyquinazolin-2-yl)-4-benzylpiperidine-4-carboxylic acid

1-(4-amino-6,7-dimethoxyquinazolin-2-yl)-4-benzyl-N-[1-(4-chlorophenyl)ethyl]piperidine-4-carboxamide;1-(4-amino-6,7-dimethoxyquinazolin-2-yl)-4-benzylpiperidine-4-carboxylic acid (PubChem CID 158244565) has the molecular formula C54H60ClN9O7 and a molecular weight of 982.58 g/mol. Its IUPAC name is 1-(4-amino-6,7-dimethoxyquinazolin-2-yl)-4-benzyl-N-[1-(4-chlorophenyl)ethyl]piperidine-4-carboxamide;1-(4-amino-6,7-dimethoxyquinazolin-2-yl)-4-benzylpiperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-(4-amino-6,7-dimethoxyquinazolin-2-yl)-4-benzyl-N-[1-(4-chlorophenyl)ethyl]piperidine-4-carboxamide;1-(4-amino-6,7-dimethoxyquinazolin-2-yl)-4-benzylpiperidine-4-carboxylic acid
PubChem CID158244565
Molecular FormulaC54H60ClN9O7
Molecular Weight982.58 g/mol
Exact Mass981.43
IUPAC Name1-(4-amino-6,7-dimethoxyquinazolin-2-yl)-4-benzyl-N-[1-(4-chlorophenyl)ethyl]piperidine-4-carboxamide;1-(4-amino-6,7-dimethoxyquinazolin-2-yl)-4-benzylpiperidine-4-carboxylic acid
SMILESCOc1cc2nc(N3CCC(Cc4ccccc4)(C(=O)NC(C)c4ccc(Cl)cc4)CC3)nc(N)c2cc1OC.COc1cc2nc(N3CCC(Cc4ccccc4)(C(=O)O)CC3)nc(N)c2cc1OC
InChIInChI=1S/C31H34ClN5O3.C23H26N4O4/c1-20(22-9-11-23(32)12-10-22)34-29(38)31(19-21-7-5-4-6-8-21)13-15-37(16-14-31)30-35-25-18-27(40-3)26(39-2)17-24(25)28(33)36-30;1-30-18-12-16-17(13-19(18)31-2)25-22(26-20(16)24)27-10-8-23(9-11-27,21(28)29)14-15-6-4-3-5-7-15/h4-12,17-18,20H,13-16,19H2,1-3H3,(H,34,38)(H2,33,35,36);3-7,12-13H,8-11,14H2,1-2H3,(H,28,29)(H2,24,25,26)
InChIKeyGFYQSWUPFNQHQN-UHFFFAOYSA-N
XLogP8.73
TPSA213.40 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds14
Heavy Atoms71
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500982.58
LogP ≤ 58.73
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Analyze 1-(4-amino-6,7-dimethoxyquinazolin-2-yl)-4-benzyl-N-[1-(4-chlorophenyl)ethyl]piperidine-4-carboxamide;1-(4-amino-6,7-dimethoxyquinazolin-2-yl)-4-benzylpiperidine-4-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-(4-amino-6,7-dimethoxyquinazolin-2-yl)-4-benzyl-N-[1-(4-chlorophenyl)ethyl]piperidine-4-carboxamide;1-(4-amino-6,7-dimethoxyquinazolin-2-yl)-4-benzylpiperidine-4-carboxylic acid?
The IUPAC name of 1-(4-amino-6,7-dimethoxyquinazolin-2-yl)-4-benzyl-N-[1-(4-chlorophenyl)ethyl]piperidine-4-carboxamide;1-(4-amino-6,7-dimethoxyquinazolin-2-yl)-4-benzylpiperidine-4-carboxylic acid (CID 158244565) is 1-(4-amino-6,7-dimethoxyquinazolin-2-yl)-4-benzyl-N-[1-(4-chlorophenyl)ethyl]piperidine-4-carboxamide;1-(4-amino-6,7-dimethoxyquinazolin-2-yl)-4-benzylpiperidine-4-carboxylic acid.
What is the SMILES notation for 1-(4-amino-6,7-dimethoxyquinazolin-2-yl)-4-benzyl-N-[1-(4-chlorophenyl)ethyl]piperidine-4-carboxamide;1-(4-amino-6,7-dimethoxyquinazolin-2-yl)-4-benzylpiperidine-4-carboxylic acid?
The canonical SMILES for 1-(4-amino-6,7-dimethoxyquinazolin-2-yl)-4-benzyl-N-[1-(4-chlorophenyl)ethyl]piperidine-4-carboxamide;1-(4-amino-6,7-dimethoxyquinazolin-2-yl)-4-benzylpiperidine-4-carboxylic acid is COc1cc2nc(N3CCC(Cc4ccccc4)(C(=O)NC(C)c4ccc(Cl)cc4)CC3)nc(N)c2cc1OC.COc1cc2nc(N3CCC(Cc4ccccc4)(C(=O)O)CC3)nc(N)c2cc1OC.
What is the InChIKey of 1-(4-amino-6,7-dimethoxyquinazolin-2-yl)-4-benzyl-N-[1-(4-chlorophenyl)ethyl]piperidine-4-carboxamide;1-(4-amino-6,7-dimethoxyquinazolin-2-yl)-4-benzylpiperidine-4-carboxylic acid?
The InChIKey is GFYQSWUPFNQHQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34ClN5O3.C23H26N4O4/c1-20(22-9-11-23(32)12-10-22)34-29(38)31(19-21-7-5-4-6-8-21)13-15-37(16-14-31)30-35-25-18-27(40-3)26(39-2)17-24(25)28(33)36-30;1-30-18-12-16-17(13-19(18)31-2)25-22(26-20(16)24)27-10-8-23(9-11-27,21(28)29)14-15-6-4-3-5-7-15/h4-12,17-18,20H,13-16,19H2,1-3H3,(H,34,38)(H2,33,35,36);3-7,12-13H,8-11,14H2,1-2H3,(H,28,29)(H2,24,25,26).
What are the key properties of 1-(4-amino-6,7-dimethoxyquinazolin-2-yl)-4-benzyl-N-[1-(4-chlorophenyl)ethyl]piperidine-4-carboxamide;1-(4-amino-6,7-dimethoxyquinazolin-2-yl)-4-benzylpiperidine-4-carboxylic acid?
1-(4-amino-6,7-dimethoxyquinazolin-2-yl)-4-benzyl-N-[1-(4-chlorophenyl)ethyl]piperidine-4-carboxamide;1-(4-amino-6,7-dimethoxyquinazolin-2-yl)-4-benzylpiperidine-4-carboxylic acid has a molecular weight of 982.58 g/mol, XLogP of 8.73, 14 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-amino-6,7-dimethoxyquinazolin-2-yl)-4-benzyl-N-[1-(4-chlorophenyl)ethyl]piperidine-4-carboxamide;1-(4-amino-6,7-dimethoxyquinazolin-2-yl)-4-benzylpiperidine-4-carboxylic acid is sourced from PubChem (CID 158244565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).