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

C53H58FN9O7 — CID 160650056

IUPAC1-(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
SMILESCOc1cc2nc(N3CCC(Cc4ccc(F)cc4)(C(=O)NCc4ccccc4)CC3)nc(N)c2cc1OC.COc1cc2nc(N3CCC(Cc4ccccc4)(C(=O)O)CC3)nc(N)c2cc1OC
InChIInChI=1S/C30H32FN5O3.C23H26N4O4/c1-38-25-16-23-24(17-26(25)39-2)34-29(35-27(23)32)36-14-12-30(13-15-36,18-20-8-10-22(31)11-9-20)28(37)33-19-21-6-4-3-5-7-21;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/h3-11,16-17H,12-15,18-19H2,1-2H3,(H,33,37)(H2,32,34,35);3-7,12-13H,8-11,14H2,1-2H3,(H,28,29)(H2,24,25,26)
InChIKeyRKHLPTNNDYPZPE-UHFFFAOYSA-N
MW952.10 g/mol
LogP7.66
Rot. Bonds14

About 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

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 (PubChem CID 160650056) has the molecular formula C53H58FN9O7 and a molecular weight of 952.10 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-(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
PubChem CID160650056
Molecular FormulaC53H58FN9O7
Molecular Weight952.10 g/mol
Exact Mass951.44
IUPAC Name1-(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
SMILESCOc1cc2nc(N3CCC(Cc4ccc(F)cc4)(C(=O)NCc4ccccc4)CC3)nc(N)c2cc1OC.COc1cc2nc(N3CCC(Cc4ccccc4)(C(=O)O)CC3)nc(N)c2cc1OC
InChIInChI=1S/C30H32FN5O3.C23H26N4O4/c1-38-25-16-23-24(17-26(25)39-2)34-29(35-27(23)32)36-14-12-30(13-15-36,18-20-8-10-22(31)11-9-20)28(37)33-19-21-6-4-3-5-7-21;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/h3-11,16-17H,12-15,18-19H2,1-2H3,(H,33,37)(H2,32,34,35);3-7,12-13H,8-11,14H2,1-2H3,(H,28,29)(H2,24,25,26)
InChIKeyRKHLPTNNDYPZPE-UHFFFAOYSA-N
XLogP7.66
TPSA213.40 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds14
Heavy Atoms70
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500952.10
LogP ≤ 57.66
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1cc2nc(N3CCC(Cc4ccc(F)cc4)(C(=O)NCc4ccccc4)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)-N-benzyl-4-[(4-fluorophenyl)methyl]piperidine-4-carboxamide;1-(4-amino-6,7-dimethoxyquinazolin-2-yl)-4-benzylpiperidine-4-carboxylic acid?
The InChIKey is RKHLPTNNDYPZPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32FN5O3.C23H26N4O4/c1-38-25-16-23-24(17-26(25)39-2)34-29(35-27(23)32)36-14-12-30(13-15-36,18-20-8-10-22(31)11-9-20)28(37)33-19-21-6-4-3-5-7-21;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/h3-11,16-17H,12-15,18-19H2,1-2H3,(H,33,37)(H2,32,34,35);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)-N-benzyl-4-[(4-fluorophenyl)methyl]piperidine-4-carboxamide;1-(4-amino-6,7-dimethoxyquinazolin-2-yl)-4-benzylpiperidine-4-carboxylic acid?
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 has a molecular weight of 952.10 g/mol, XLogP of 7.66, 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)-N-benzyl-4-[(4-fluorophenyl)methyl]piperidine-4-carboxamide;1-(4-amino-6,7-dimethoxyquinazolin-2-yl)-4-benzylpiperidine-4-carboxylic acid is sourced from PubChem (CID 160650056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).