(2S)-1-[[5-chloro-2-[(3-cyanophenyl)methoxy]-4-(8-phenylquinazolin-4-yl)oxyphenyl]methyl]piperidine-2-carboxylic acid

C35H29ClN4O4 — CID 156771164

About (2S)-1-[[5-chloro-2-[(3-cyanophenyl)methoxy]-4-(8-phenylquinazolin-4-yl)oxyphenyl]methyl]piperidine-2-carboxylic acid

(2S)-1-[[5-chloro-2-[(3-cyanophenyl)methoxy]-4-(8-phenylquinazolin-4-yl)oxyphenyl]methyl]piperidine-2-carboxylic acid (PubChem CID 156771164) has the molecular formula C35H29ClN4O4 and a molecular weight of 605.09 g/mol. Its IUPAC name is (2S)-1-[[5-chloro-2-[(3-cyanophenyl)methoxy]-4-(8-phenylquinazolin-4-yl)oxyphenyl]methyl]piperidine-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S)-1-[[5-chloro-2-[(3-cyanophenyl)methoxy]-4-(8-phenylquinazolin-4-yl)oxyphenyl]methyl]piperidine-2-carboxylic acid
• PubChem CID: 156771164
• Molecular Formula: C35H29ClN4O4
• Molecular Weight: 605.09 g/mol
• Exact Mass: 604.19
• IUPAC Name: (2S)-1-[[5-chloro-2-[(3-cyanophenyl)methoxy]-4-(8-phenylquinazolin-4-yl)oxyphenyl]methyl]piperidine-2-carboxylic acid
• SMILES: N#Cc1cccc(COc2cc(Oc3ncnc4c(-c5ccccc5)cccc34)c(Cl)cc2CN2CCCC[C@H]2C(=O)O)c1
• InChI: InChI=1S/C35H29ClN4O4/c36-29-17-26(20-40-15-5-4-14-30(40)35(41)42)31(43-21-24-9-6-8-23(16-24)19-37)18-32(29)44-34-28-13-7-12-27(33(28)38-22-39-34)25-10-2-1-3-11-25/h1-3,6-13,16-18,22,30H,4-5,14-15,20-21H2,(H,41,42)/t30-/m0/s1
• InChIKey: DQGOUPWGSWIPJV-PMERELPUSA-N
• XLogP: 7.63
• TPSA: 108.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	605.09
LogP ≤ 5	7.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[[5-chloro-2-[(3-cyanophenyl)methoxy]-4-(8-phenylquinazolin-4-yl)oxyphenyl]methyl]piperidine-2-carboxylic acid?

The IUPAC name of (2S)-1-[[5-chloro-2-[(3-cyanophenyl)methoxy]-4-(8-phenylquinazolin-4-yl)oxyphenyl]methyl]piperidine-2-carboxylic acid (CID 156771164) is (2S)-1-[[5-chloro-2-[(3-cyanophenyl)methoxy]-4-(8-phenylquinazolin-4-yl)oxyphenyl]methyl]piperidine-2-carboxylic acid.

What is the SMILES notation for (2S)-1-[[5-chloro-2-[(3-cyanophenyl)methoxy]-4-(8-phenylquinazolin-4-yl)oxyphenyl]methyl]piperidine-2-carboxylic acid?

The canonical SMILES for (2S)-1-[[5-chloro-2-[(3-cyanophenyl)methoxy]-4-(8-phenylquinazolin-4-yl)oxyphenyl]methyl]piperidine-2-carboxylic acid is N#Cc1cccc(COc2cc(Oc3ncnc4c(-c5ccccc5)cccc34)c(Cl)cc2CN2CCCC[C@H]2C(=O)O)c1.

What is the InChIKey of (2S)-1-[[5-chloro-2-[(3-cyanophenyl)methoxy]-4-(8-phenylquinazolin-4-yl)oxyphenyl]methyl]piperidine-2-carboxylic acid?

The InChIKey is DQGOUPWGSWIPJV-PMERELPUSA-N. The full InChI is InChI=1S/C35H29ClN4O4/c36-29-17-26(20-40-15-5-4-14-30(40)35(41)42)31(43-21-24-9-6-8-23(16-24)19-37)18-32(29)44-34-28-13-7-12-27(33(28)38-22-39-34)25-10-2-1-3-11-25/h1-3,6-13,16-18,22,30H,4-5,14-15,20-21H2,(H,41,42)/t30-/m0/s1.

What are the key properties of (2S)-1-[[5-chloro-2-[(3-cyanophenyl)methoxy]-4-(8-phenylquinazolin-4-yl)oxyphenyl]methyl]piperidine-2-carboxylic acid?

(2S)-1-[[5-chloro-2-[(3-cyanophenyl)methoxy]-4-(8-phenylquinazolin-4-yl)oxyphenyl]methyl]piperidine-2-carboxylic acid has a molecular weight of 605.09 g/mol, XLogP of 7.63, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[[5-chloro-2-[(3-cyanophenyl)methoxy]-4-(8-phenylquinazolin-4-yl)oxyphenyl]methyl]piperidine-2-carboxylic acid is sourced from PubChem (CID 156771164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).