1-[2-(2,4-dioxo-1H-quinazolin-3-yl)ethyl]-4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]piperidine-3-carboxylic acid

C27H32N4O6 — CID 118691476

IUPAC1-[2-(2,4-dioxo-1H-quinazolin-3-yl)ethyl]-4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]piperidine-3-carboxylic acid
SMILESCC(C)(C)OC(=O)Nc1ccc(C2CCN(CCn3c(=O)[nH]c4ccccc4c3=O)CC2C(=O)O)cc1
InChIInChI=1S/C27H32N4O6/c1-27(2,3)37-26(36)28-18-10-8-17(9-11-18)19-12-13-30(16-21(19)24(33)34)14-15-31-23(32)20-6-4-5-7-22(20)29-25(31)35/h4-11,19,21H,12-16H2,1-3H3,(H,28,36)(H,29,35)(H,33,34)
InChIKeyHMJGJPPBTYKIIM-UHFFFAOYSA-N
MW508.58 g/mol
LogP3.23
Rot. Bonds6

About 1-[2-(2,4-dioxo-1H-quinazolin-3-yl)ethyl]-4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]piperidine-3-carboxylic acid

1-[2-(2,4-dioxo-1H-quinazolin-3-yl)ethyl]-4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]piperidine-3-carboxylic acid (PubChem CID 118691476) has the molecular formula C27H32N4O6 and a molecular weight of 508.58 g/mol. Its IUPAC name is 1-[2-(2,4-dioxo-1H-quinazolin-3-yl)ethyl]-4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[2-(2,4-dioxo-1H-quinazolin-3-yl)ethyl]-4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]piperidine-3-carboxylic acid
PubChem CID118691476
Molecular FormulaC27H32N4O6
Molecular Weight508.58 g/mol
Exact Mass508.23
IUPAC Name1-[2-(2,4-dioxo-1H-quinazolin-3-yl)ethyl]-4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]piperidine-3-carboxylic acid
SMILESCC(C)(C)OC(=O)Nc1ccc(C2CCN(CCn3c(=O)[nH]c4ccccc4c3=O)CC2C(=O)O)cc1
InChIInChI=1S/C27H32N4O6/c1-27(2,3)37-26(36)28-18-10-8-17(9-11-18)19-12-13-30(16-21(19)24(33)34)14-15-31-23(32)20-6-4-5-7-22(20)29-25(31)35/h4-11,19,21H,12-16H2,1-3H3,(H,28,36)(H,29,35)(H,33,34)
InChIKeyHMJGJPPBTYKIIM-UHFFFAOYSA-N
XLogP3.23
TPSA133.73 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.58
LogP ≤ 53.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 1-[2-(2,4-dioxo-1H-quinazolin-3-yl)ethyl]-4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]piperidine-3-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2,4-dioxo-1H-quinazolin-3-yl)ethyl]-4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]piperidine-3-carboxylic acid?
The IUPAC name of 1-[2-(2,4-dioxo-1H-quinazolin-3-yl)ethyl]-4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]piperidine-3-carboxylic acid (CID 118691476) is 1-[2-(2,4-dioxo-1H-quinazolin-3-yl)ethyl]-4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]piperidine-3-carboxylic acid.
What is the SMILES notation for 1-[2-(2,4-dioxo-1H-quinazolin-3-yl)ethyl]-4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]piperidine-3-carboxylic acid?
The canonical SMILES for 1-[2-(2,4-dioxo-1H-quinazolin-3-yl)ethyl]-4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]piperidine-3-carboxylic acid is CC(C)(C)OC(=O)Nc1ccc(C2CCN(CCn3c(=O)[nH]c4ccccc4c3=O)CC2C(=O)O)cc1.
What is the InChIKey of 1-[2-(2,4-dioxo-1H-quinazolin-3-yl)ethyl]-4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]piperidine-3-carboxylic acid?
The InChIKey is HMJGJPPBTYKIIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N4O6/c1-27(2,3)37-26(36)28-18-10-8-17(9-11-18)19-12-13-30(16-21(19)24(33)34)14-15-31-23(32)20-6-4-5-7-22(20)29-25(31)35/h4-11,19,21H,12-16H2,1-3H3,(H,28,36)(H,29,35)(H,33,34).
What are the key properties of 1-[2-(2,4-dioxo-1H-quinazolin-3-yl)ethyl]-4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]piperidine-3-carboxylic acid?
1-[2-(2,4-dioxo-1H-quinazolin-3-yl)ethyl]-4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]piperidine-3-carboxylic acid has a molecular weight of 508.58 g/mol, XLogP of 3.23, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2,4-dioxo-1H-quinazolin-3-yl)ethyl]-4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 118691476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).