6-[4-[4-[(4-cyanophenyl)carbamoyl]piperazin-1-yl]-6-methoxyquinazolin-7-yl]oxy-3,5-dihydroxyhexanoic acid

C27H30N6O7 — CID 11599238

IUPAC6-[4-[4-[(4-cyanophenyl)carbamoyl]piperazin-1-yl]-6-methoxyquinazolin-7-yl]oxy-3,5-dihydroxyhexanoic acid
SMILESCOc1cc2c(N3CCN(C(=O)Nc4ccc(C#N)cc4)CC3)ncnc2cc1OCC(O)CC(O)CC(=O)O
InChIInChI=1S/C27H30N6O7/c1-39-23-12-21-22(13-24(23)40-15-20(35)10-19(34)11-25(36)37)29-16-30-26(21)32-6-8-33(9-7-32)27(38)31-18-4-2-17(14-28)3-5-18/h2-5,12-13,16,19-20,34-35H,6-11,15H2,1H3,(H,31,38)(H,36,37)
InChIKeyNCCIFVVRJFGGNU-UHFFFAOYSA-N
MW550.57 g/mol
LogP1.83
Rot. Bonds10

About 6-[4-[4-[(4-cyanophenyl)carbamoyl]piperazin-1-yl]-6-methoxyquinazolin-7-yl]oxy-3,5-dihydroxyhexanoic acid

6-[4-[4-[(4-cyanophenyl)carbamoyl]piperazin-1-yl]-6-methoxyquinazolin-7-yl]oxy-3,5-dihydroxyhexanoic acid (PubChem CID 11599238) has the molecular formula C27H30N6O7 and a molecular weight of 550.57 g/mol. Its IUPAC name is 6-[4-[4-[(4-cyanophenyl)carbamoyl]piperazin-1-yl]-6-methoxyquinazolin-7-yl]oxy-3,5-dihydroxyhexanoic acid.

Molecular Properties

Compound Name6-[4-[4-[(4-cyanophenyl)carbamoyl]piperazin-1-yl]-6-methoxyquinazolin-7-yl]oxy-3,5-dihydroxyhexanoic acid
PubChem CID11599238
Molecular FormulaC27H30N6O7
Molecular Weight550.57 g/mol
Exact Mass550.22
IUPAC Name6-[4-[4-[(4-cyanophenyl)carbamoyl]piperazin-1-yl]-6-methoxyquinazolin-7-yl]oxy-3,5-dihydroxyhexanoic acid
SMILESCOc1cc2c(N3CCN(C(=O)Nc4ccc(C#N)cc4)CC3)ncnc2cc1OCC(O)CC(O)CC(=O)O
InChIInChI=1S/C27H30N6O7/c1-39-23-12-21-22(13-24(23)40-15-20(35)10-19(34)11-25(36)37)29-16-30-26(21)32-6-8-33(9-7-32)27(38)31-18-4-2-17(14-28)3-5-18/h2-5,12-13,16,19-20,34-35H,6-11,15H2,1H3,(H,31,38)(H,36,37)
InChIKeyNCCIFVVRJFGGNU-UHFFFAOYSA-N
XLogP1.83
TPSA181.37 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.57
LogP ≤ 51.83
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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Related Compounds

2-[4-[4-[(4-cyanophenyl)carbamoyl]piperazin-1-yl]-7-methoxyquinazolin-6-yl]oxyacetic acid
CID 11190431
N-(4-cyanophenyl)-4-[7-methoxy-6-(2-methoxyethoxy)quinazolin-4-yl]piperazine-1-carboxamide
CID 10344304
N-(4-cyanophenyl)-4-(6-hydroxy-7-methoxyquinazolin-4-yl)piperazine-1-carboxamide
CID 11200526
N-(4-cyanophenyl)-4-[6-methoxy-7-(2-pyrrol-1-ylethoxy)quinazolin-4-yl]piperazine-1-carboxamide
CID 10918068
4-[7-[6-(diethylamino)-2,4-dihydroxy-6-oxohexoxy]-6-methoxyquinazolin-4-yl]-N-(4-propan-2-yloxyphenyl)piperazine-1-carboxamide
CID 11534700
N-(4-cyanophenyl)-4-[6-methoxy-7-[3-(triazol-1-yl)propoxy]quinazolin-4-yl]piperazine-1-carboxamide
CID 10907383
N-(4-aminophenyl)-4-(6,7-dimethoxyquinazolin-4-yl)piperazine-1-carboxamide
CID 22707383
4-(6,7-dimethoxyquinazolin-4-yl)-N-(4-ethylphenyl)piperazine-1-carboxamide
CID 11015336
N-(4-butoxyphenyl)-4-(6,7-dimethoxyquinazolin-4-yl)piperazine-1-carboxamide
CID 22707356
4-(7-ethoxy-6-methoxyquinazolin-4-yl)-N-(4-propan-2-yloxyphenyl)piperazine-1-carboxamide
CID 10115819
4-(6-methoxy-7-prop-2-ynoxyquinazolin-4-yl)-N-(4-propan-2-yloxyphenyl)piperazine-1-carboxamide
CID 10184004
4-[3-cyano-6-methoxy-7-(2-methoxyethoxy)quinolin-2-yl]-N-(4-cyanophenyl)piperazine-1-carboxamide
CID 91197026

Frequently Asked Questions

What is the IUPAC name of 6-[4-[4-[(4-cyanophenyl)carbamoyl]piperazin-1-yl]-6-methoxyquinazolin-7-yl]oxy-3,5-dihydroxyhexanoic acid?
The IUPAC name of 6-[4-[4-[(4-cyanophenyl)carbamoyl]piperazin-1-yl]-6-methoxyquinazolin-7-yl]oxy-3,5-dihydroxyhexanoic acid (CID 11599238) is 6-[4-[4-[(4-cyanophenyl)carbamoyl]piperazin-1-yl]-6-methoxyquinazolin-7-yl]oxy-3,5-dihydroxyhexanoic acid.
What is the SMILES notation for 6-[4-[4-[(4-cyanophenyl)carbamoyl]piperazin-1-yl]-6-methoxyquinazolin-7-yl]oxy-3,5-dihydroxyhexanoic acid?
The canonical SMILES for 6-[4-[4-[(4-cyanophenyl)carbamoyl]piperazin-1-yl]-6-methoxyquinazolin-7-yl]oxy-3,5-dihydroxyhexanoic acid is COc1cc2c(N3CCN(C(=O)Nc4ccc(C#N)cc4)CC3)ncnc2cc1OCC(O)CC(O)CC(=O)O.
What is the InChIKey of 6-[4-[4-[(4-cyanophenyl)carbamoyl]piperazin-1-yl]-6-methoxyquinazolin-7-yl]oxy-3,5-dihydroxyhexanoic acid?
The InChIKey is NCCIFVVRJFGGNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N6O7/c1-39-23-12-21-22(13-24(23)40-15-20(35)10-19(34)11-25(36)37)29-16-30-26(21)32-6-8-33(9-7-32)27(38)31-18-4-2-17(14-28)3-5-18/h2-5,12-13,16,19-20,34-35H,6-11,15H2,1H3,(H,31,38)(H,36,37).
What are the key properties of 6-[4-[4-[(4-cyanophenyl)carbamoyl]piperazin-1-yl]-6-methoxyquinazolin-7-yl]oxy-3,5-dihydroxyhexanoic acid?
6-[4-[4-[(4-cyanophenyl)carbamoyl]piperazin-1-yl]-6-methoxyquinazolin-7-yl]oxy-3,5-dihydroxyhexanoic acid has a molecular weight of 550.57 g/mol, XLogP of 1.83, 10 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[4-[(4-cyanophenyl)carbamoyl]piperazin-1-yl]-6-methoxyquinazolin-7-yl]oxy-3,5-dihydroxyhexanoic acid is sourced from PubChem (CID 11599238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).