(3R)-1-[[2-[3-[2-chloro-3-[4-[ethyl(2-hydroxyethyl)amino]piperidin-1-yl]phenyl]-2-methylphenyl]-7-cyano-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid

C36H40ClN5O4 — CID 135148005

IUPAC(3R)-1-[[2-[3-[2-chloro-3-[4-[ethyl(2-hydroxyethyl)amino]piperidin-1-yl]phenyl]-2-methylphenyl]-7-cyano-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid
SMILESCCN(CCO)C1CCN(c2cccc(-c3cccc(-c4nc5cc(CN6CC[C@@H](C(=O)O)C6)cc(C#N)c5o4)c3C)c2Cl)CC1
InChIInChI=1S/C36H40ClN5O4/c1-3-41(16-17-43)27-11-14-42(15-12-27)32-9-5-8-30(33(32)37)28-6-4-7-29(23(28)2)35-39-31-19-24(18-26(20-38)34(31)46-35)21-40-13-10-25(22-40)36(44)45/h4-9,18-19,25,27,43H,3,10-17,21-22H2,1-2H3,(H,44,45)/t25-/m1/s1
InChIKeyVHSWMTBCGUIMMA-RUZDIDTESA-N
MW642.20 g/mol
LogP6.18
Rot. Bonds10

About (3R)-1-[[2-[3-[2-chloro-3-[4-[ethyl(2-hydroxyethyl)amino]piperidin-1-yl]phenyl]-2-methylphenyl]-7-cyano-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid

(3R)-1-[[2-[3-[2-chloro-3-[4-[ethyl(2-hydroxyethyl)amino]piperidin-1-yl]phenyl]-2-methylphenyl]-7-cyano-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid (PubChem CID 135148005) has the molecular formula C36H40ClN5O4 and a molecular weight of 642.20 g/mol. Its IUPAC name is (3R)-1-[[2-[3-[2-chloro-3-[4-[ethyl(2-hydroxyethyl)amino]piperidin-1-yl]phenyl]-2-methylphenyl]-7-cyano-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R)-1-[[2-[3-[2-chloro-3-[4-[ethyl(2-hydroxyethyl)amino]piperidin-1-yl]phenyl]-2-methylphenyl]-7-cyano-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid
PubChem CID135148005
Molecular FormulaC36H40ClN5O4
Molecular Weight642.20 g/mol
Exact Mass641.28
IUPAC Name(3R)-1-[[2-[3-[2-chloro-3-[4-[ethyl(2-hydroxyethyl)amino]piperidin-1-yl]phenyl]-2-methylphenyl]-7-cyano-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid
SMILESCCN(CCO)C1CCN(c2cccc(-c3cccc(-c4nc5cc(CN6CC[C@@H](C(=O)O)C6)cc(C#N)c5o4)c3C)c2Cl)CC1
InChIInChI=1S/C36H40ClN5O4/c1-3-41(16-17-43)27-11-14-42(15-12-27)32-9-5-8-30(33(32)37)28-6-4-7-29(23(28)2)35-39-31-19-24(18-26(20-38)34(31)46-35)21-40-13-10-25(22-40)36(44)45/h4-9,18-19,25,27,43H,3,10-17,21-22H2,1-2H3,(H,44,45)/t25-/m1/s1
InChIKeyVHSWMTBCGUIMMA-RUZDIDTESA-N
XLogP6.18
TPSA117.07 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.20
LogP ≤ 56.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (3R)-1-[[2-[3-[2-chloro-3-[4-[ethyl(2-hydroxyethyl)amino]piperidin-1-yl]phenyl]-2-methylphenyl]-7-cyano-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R)-1-[[2-[3-[2-chloro-3-[4-[ethyl(2-hydroxyethyl)amino]piperidin-1-yl]phenyl]-2-methylphenyl]-7-cyano-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of (3R)-1-[[2-[3-[2-chloro-3-[4-[ethyl(2-hydroxyethyl)amino]piperidin-1-yl]phenyl]-2-methylphenyl]-7-cyano-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid (CID 135148005) is (3R)-1-[[2-[3-[2-chloro-3-[4-[ethyl(2-hydroxyethyl)amino]piperidin-1-yl]phenyl]-2-methylphenyl]-7-cyano-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3R)-1-[[2-[3-[2-chloro-3-[4-[ethyl(2-hydroxyethyl)amino]piperidin-1-yl]phenyl]-2-methylphenyl]-7-cyano-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3R)-1-[[2-[3-[2-chloro-3-[4-[ethyl(2-hydroxyethyl)amino]piperidin-1-yl]phenyl]-2-methylphenyl]-7-cyano-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid is CCN(CCO)C1CCN(c2cccc(-c3cccc(-c4nc5cc(CN6CC[C@@H](C(=O)O)C6)cc(C#N)c5o4)c3C)c2Cl)CC1.
What is the InChIKey of (3R)-1-[[2-[3-[2-chloro-3-[4-[ethyl(2-hydroxyethyl)amino]piperidin-1-yl]phenyl]-2-methylphenyl]-7-cyano-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid?
The InChIKey is VHSWMTBCGUIMMA-RUZDIDTESA-N. The full InChI is InChI=1S/C36H40ClN5O4/c1-3-41(16-17-43)27-11-14-42(15-12-27)32-9-5-8-30(33(32)37)28-6-4-7-29(23(28)2)35-39-31-19-24(18-26(20-38)34(31)46-35)21-40-13-10-25(22-40)36(44)45/h4-9,18-19,25,27,43H,3,10-17,21-22H2,1-2H3,(H,44,45)/t25-/m1/s1.
What are the key properties of (3R)-1-[[2-[3-[2-chloro-3-[4-[ethyl(2-hydroxyethyl)amino]piperidin-1-yl]phenyl]-2-methylphenyl]-7-cyano-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid?
(3R)-1-[[2-[3-[2-chloro-3-[4-[ethyl(2-hydroxyethyl)amino]piperidin-1-yl]phenyl]-2-methylphenyl]-7-cyano-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid has a molecular weight of 642.20 g/mol, XLogP of 6.18, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[[2-[3-[2-chloro-3-[4-[ethyl(2-hydroxyethyl)amino]piperidin-1-yl]phenyl]-2-methylphenyl]-7-cyano-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 135148005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).