4-[[7-chloro-3-(2-methoxy-2-oxoethyl)-4-oxo-2-(piperidin-1-ylmethyl)quinazolin-6-yl]methyl-prop-2-ynylamino]benzoic acid

C28H29ClN4O5 — CID 10875176

IUPAC4-[[7-chloro-3-(2-methoxy-2-oxoethyl)-4-oxo-2-(piperidin-1-ylmethyl)quinazolin-6-yl]methyl-prop-2-ynylamino]benzoic acid
SMILESC#CCN(Cc1cc2c(=O)n(CC(=O)OC)c(CN3CCCCC3)nc2cc1Cl)c1ccc(C(=O)O)cc1
InChIInChI=1S/C28H29ClN4O5/c1-3-11-32(21-9-7-19(8-10-21)28(36)37)16-20-14-22-24(15-23(20)29)30-25(17-31-12-5-4-6-13-31)33(27(22)35)18-26(34)38-2/h1,7-10,14-15H,4-6,11-13,16-18H2,2H3,(H,36,37)
InChIKeyNKNJKEMHXYJDRV-UHFFFAOYSA-N
MW537.02 g/mol
LogP3.55
Rot. Bonds9

About 4-[[7-chloro-3-(2-methoxy-2-oxoethyl)-4-oxo-2-(piperidin-1-ylmethyl)quinazolin-6-yl]methyl-prop-2-ynylamino]benzoic acid

4-[[7-chloro-3-(2-methoxy-2-oxoethyl)-4-oxo-2-(piperidin-1-ylmethyl)quinazolin-6-yl]methyl-prop-2-ynylamino]benzoic acid (PubChem CID 10875176) has the molecular formula C28H29ClN4O5 and a molecular weight of 537.02 g/mol. Its IUPAC name is 4-[[7-chloro-3-(2-methoxy-2-oxoethyl)-4-oxo-2-(piperidin-1-ylmethyl)quinazolin-6-yl]methyl-prop-2-ynylamino]benzoic acid.

Molecular Properties

Compound Name4-[[7-chloro-3-(2-methoxy-2-oxoethyl)-4-oxo-2-(piperidin-1-ylmethyl)quinazolin-6-yl]methyl-prop-2-ynylamino]benzoic acid
PubChem CID10875176
Molecular FormulaC28H29ClN4O5
Molecular Weight537.02 g/mol
Exact Mass536.18
IUPAC Name4-[[7-chloro-3-(2-methoxy-2-oxoethyl)-4-oxo-2-(piperidin-1-ylmethyl)quinazolin-6-yl]methyl-prop-2-ynylamino]benzoic acid
SMILESC#CCN(Cc1cc2c(=O)n(CC(=O)OC)c(CN3CCCCC3)nc2cc1Cl)c1ccc(C(=O)O)cc1
InChIInChI=1S/C28H29ClN4O5/c1-3-11-32(21-9-7-19(8-10-21)28(36)37)16-20-14-22-24(15-23(20)29)30-25(17-31-12-5-4-6-13-31)33(27(22)35)18-26(34)38-2/h1,7-10,14-15H,4-6,11-13,16-18H2,2H3,(H,36,37)
InChIKeyNKNJKEMHXYJDRV-UHFFFAOYSA-N
XLogP3.55
TPSA104.97 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.02
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[7-chloro-3-(2-methoxy-2-oxoethyl)-4-oxo-2-(piperidin-1-ylmethyl)quinazolin-6-yl]methyl-prop-2-ynylamino]benzoic acid?
The IUPAC name of 4-[[7-chloro-3-(2-methoxy-2-oxoethyl)-4-oxo-2-(piperidin-1-ylmethyl)quinazolin-6-yl]methyl-prop-2-ynylamino]benzoic acid (CID 10875176) is 4-[[7-chloro-3-(2-methoxy-2-oxoethyl)-4-oxo-2-(piperidin-1-ylmethyl)quinazolin-6-yl]methyl-prop-2-ynylamino]benzoic acid.
What is the SMILES notation for 4-[[7-chloro-3-(2-methoxy-2-oxoethyl)-4-oxo-2-(piperidin-1-ylmethyl)quinazolin-6-yl]methyl-prop-2-ynylamino]benzoic acid?
The canonical SMILES for 4-[[7-chloro-3-(2-methoxy-2-oxoethyl)-4-oxo-2-(piperidin-1-ylmethyl)quinazolin-6-yl]methyl-prop-2-ynylamino]benzoic acid is C#CCN(Cc1cc2c(=O)n(CC(=O)OC)c(CN3CCCCC3)nc2cc1Cl)c1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[[7-chloro-3-(2-methoxy-2-oxoethyl)-4-oxo-2-(piperidin-1-ylmethyl)quinazolin-6-yl]methyl-prop-2-ynylamino]benzoic acid?
The InChIKey is NKNJKEMHXYJDRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29ClN4O5/c1-3-11-32(21-9-7-19(8-10-21)28(36)37)16-20-14-22-24(15-23(20)29)30-25(17-31-12-5-4-6-13-31)33(27(22)35)18-26(34)38-2/h1,7-10,14-15H,4-6,11-13,16-18H2,2H3,(H,36,37).
What are the key properties of 4-[[7-chloro-3-(2-methoxy-2-oxoethyl)-4-oxo-2-(piperidin-1-ylmethyl)quinazolin-6-yl]methyl-prop-2-ynylamino]benzoic acid?
4-[[7-chloro-3-(2-methoxy-2-oxoethyl)-4-oxo-2-(piperidin-1-ylmethyl)quinazolin-6-yl]methyl-prop-2-ynylamino]benzoic acid has a molecular weight of 537.02 g/mol, XLogP of 3.55, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[7-chloro-3-(2-methoxy-2-oxoethyl)-4-oxo-2-(piperidin-1-ylmethyl)quinazolin-6-yl]methyl-prop-2-ynylamino]benzoic acid is sourced from PubChem (CID 10875176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).