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

C35H29ClN4O4 — CID 156771152

IUPAC(2R)-1-[[5-chloro-2-[(3-cyanophenyl)methoxy]-4-(8-phenylquinazolin-4-yl)oxyphenyl]methyl]piperidine-2-carboxylic acid
SMILESN#Cc1cccc(COc2cc(Oc3ncnc4c(-c5ccccc5)cccc34)c(Cl)cc2CN2CCCC[C@@H]2C(=O)O)c1
InChIInChI=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-/m1/s1
InChIKeyDQGOUPWGSWIPJV-SSEXGKCCSA-N
MW605.09 g/mol
LogP7.63
Rot. Bonds9

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

(2R)-1-[[5-chloro-2-[(3-cyanophenyl)methoxy]-4-(8-phenylquinazolin-4-yl)oxyphenyl]methyl]piperidine-2-carboxylic acid (PubChem CID 156771152) has the molecular formula C35H29ClN4O4 and a molecular weight of 605.09 g/mol. Its IUPAC name is (2R)-1-[[5-chloro-2-[(3-cyanophenyl)methoxy]-4-(8-phenylquinazolin-4-yl)oxyphenyl]methyl]piperidine-2-carboxylic acid.

Molecular Properties

Compound Name(2R)-1-[[5-chloro-2-[(3-cyanophenyl)methoxy]-4-(8-phenylquinazolin-4-yl)oxyphenyl]methyl]piperidine-2-carboxylic acid
PubChem CID156771152
Molecular FormulaC35H29ClN4O4
Molecular Weight605.09 g/mol
Exact Mass604.19
IUPAC Name(2R)-1-[[5-chloro-2-[(3-cyanophenyl)methoxy]-4-(8-phenylquinazolin-4-yl)oxyphenyl]methyl]piperidine-2-carboxylic acid
SMILESN#Cc1cccc(COc2cc(Oc3ncnc4c(-c5ccccc5)cccc34)c(Cl)cc2CN2CCCC[C@@H]2C(=O)O)c1
InChIInChI=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-/m1/s1
InChIKeyDQGOUPWGSWIPJV-SSEXGKCCSA-N
XLogP7.63
TPSA108.57 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.09
LogP ≤ 57.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2R)-1-[[5-chloro-2-[(3-cyanophenyl)methoxy]-4-(8-phenylquinazolin-4-yl)oxyphenyl]methyl]piperidine-2-carboxylic acid?
The IUPAC name of (2R)-1-[[5-chloro-2-[(3-cyanophenyl)methoxy]-4-(8-phenylquinazolin-4-yl)oxyphenyl]methyl]piperidine-2-carboxylic acid (CID 156771152) is (2R)-1-[[5-chloro-2-[(3-cyanophenyl)methoxy]-4-(8-phenylquinazolin-4-yl)oxyphenyl]methyl]piperidine-2-carboxylic acid.
What is the SMILES notation for (2R)-1-[[5-chloro-2-[(3-cyanophenyl)methoxy]-4-(8-phenylquinazolin-4-yl)oxyphenyl]methyl]piperidine-2-carboxylic acid?
The canonical SMILES for (2R)-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 (2R)-1-[[5-chloro-2-[(3-cyanophenyl)methoxy]-4-(8-phenylquinazolin-4-yl)oxyphenyl]methyl]piperidine-2-carboxylic acid?
The InChIKey is DQGOUPWGSWIPJV-SSEXGKCCSA-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-/m1/s1.
What are the key properties of (2R)-1-[[5-chloro-2-[(3-cyanophenyl)methoxy]-4-(8-phenylquinazolin-4-yl)oxyphenyl]methyl]piperidine-2-carboxylic acid?
(2R)-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 (2R)-1-[[5-chloro-2-[(3-cyanophenyl)methoxy]-4-(8-phenylquinazolin-4-yl)oxyphenyl]methyl]piperidine-2-carboxylic acid is sourced from PubChem (CID 156771152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).