1-[[7-chloro-2-[2-methyl-3-[2-methyl-3-(4,5,6,7-tetrahydro-[1,3]oxazolo[4,5-c]pyridin-2-yl)phenyl]phenyl]-1,3-benzoxazol-5-yl]methyl]azetidine-3-carboxylic acid

C32H29ClN4O4 — CID 135147835

IUPAC1-[[7-chloro-2-[2-methyl-3-[2-methyl-3-(4,5,6,7-tetrahydro-[1,3]oxazolo[4,5-c]pyridin-2-yl)phenyl]phenyl]-1,3-benzoxazol-5-yl]methyl]azetidine-3-carboxylic acid
SMILESCc1c(-c2nc3c(o2)CCNC3)cccc1-c1cccc(-c2nc3cc(CN4CC(C(=O)O)C4)cc(Cl)c3o2)c1C
InChIInChI=1S/C32H29ClN4O4/c1-17-21(5-3-7-23(17)30-36-27-13-34-10-9-28(27)40-30)22-6-4-8-24(18(22)2)31-35-26-12-19(11-25(33)29(26)41-31)14-37-15-20(16-37)32(38)39/h3-8,11-12,20,34H,9-10,13-16H2,1-2H3,(H,38,39)
InChIKeyLXTYSAAZZLKVHH-UHFFFAOYSA-N
MW569.06 g/mol
LogP6.25
Rot. Bonds6

About 1-[[7-chloro-2-[2-methyl-3-[2-methyl-3-(4,5,6,7-tetrahydro-[1,3]oxazolo[4,5-c]pyridin-2-yl)phenyl]phenyl]-1,3-benzoxazol-5-yl]methyl]azetidine-3-carboxylic acid

1-[[7-chloro-2-[2-methyl-3-[2-methyl-3-(4,5,6,7-tetrahydro-[1,3]oxazolo[4,5-c]pyridin-2-yl)phenyl]phenyl]-1,3-benzoxazol-5-yl]methyl]azetidine-3-carboxylic acid (PubChem CID 135147835) has the molecular formula C32H29ClN4O4 and a molecular weight of 569.06 g/mol. Its IUPAC name is 1-[[7-chloro-2-[2-methyl-3-[2-methyl-3-(4,5,6,7-tetrahydro-[1,3]oxazolo[4,5-c]pyridin-2-yl)phenyl]phenyl]-1,3-benzoxazol-5-yl]methyl]azetidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[[7-chloro-2-[2-methyl-3-[2-methyl-3-(4,5,6,7-tetrahydro-[1,3]oxazolo[4,5-c]pyridin-2-yl)phenyl]phenyl]-1,3-benzoxazol-5-yl]methyl]azetidine-3-carboxylic acid
PubChem CID135147835
Molecular FormulaC32H29ClN4O4
Molecular Weight569.06 g/mol
Exact Mass568.19
IUPAC Name1-[[7-chloro-2-[2-methyl-3-[2-methyl-3-(4,5,6,7-tetrahydro-[1,3]oxazolo[4,5-c]pyridin-2-yl)phenyl]phenyl]-1,3-benzoxazol-5-yl]methyl]azetidine-3-carboxylic acid
SMILESCc1c(-c2nc3c(o2)CCNC3)cccc1-c1cccc(-c2nc3cc(CN4CC(C(=O)O)C4)cc(Cl)c3o2)c1C
InChIInChI=1S/C32H29ClN4O4/c1-17-21(5-3-7-23(17)30-36-27-13-34-10-9-28(27)40-30)22-6-4-8-24(18(22)2)31-35-26-12-19(11-25(33)29(26)41-31)14-37-15-20(16-37)32(38)39/h3-8,11-12,20,34H,9-10,13-16H2,1-2H3,(H,38,39)
InChIKeyLXTYSAAZZLKVHH-UHFFFAOYSA-N
XLogP6.25
TPSA104.63 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.06
LogP ≤ 56.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 1-[[7-chloro-2-[2-methyl-3-[2-methyl-3-(4,5,6,7-tetrahydro-[1,3]oxazolo[4,5-c]pyridin-2-yl)phenyl]phenyl]-1,3-benzoxazol-5-yl]methyl]azetidine-3-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[[7-chloro-2-[2-methyl-3-[2-methyl-3-(4,5,6,7-tetrahydro-[1,3]oxazolo[4,5-c]pyridin-2-yl)phenyl]phenyl]-1,3-benzoxazol-5-yl]methyl]azetidine-3-carboxylic acid?
The IUPAC name of 1-[[7-chloro-2-[2-methyl-3-[2-methyl-3-(4,5,6,7-tetrahydro-[1,3]oxazolo[4,5-c]pyridin-2-yl)phenyl]phenyl]-1,3-benzoxazol-5-yl]methyl]azetidine-3-carboxylic acid (CID 135147835) is 1-[[7-chloro-2-[2-methyl-3-[2-methyl-3-(4,5,6,7-tetrahydro-[1,3]oxazolo[4,5-c]pyridin-2-yl)phenyl]phenyl]-1,3-benzoxazol-5-yl]methyl]azetidine-3-carboxylic acid.
What is the SMILES notation for 1-[[7-chloro-2-[2-methyl-3-[2-methyl-3-(4,5,6,7-tetrahydro-[1,3]oxazolo[4,5-c]pyridin-2-yl)phenyl]phenyl]-1,3-benzoxazol-5-yl]methyl]azetidine-3-carboxylic acid?
The canonical SMILES for 1-[[7-chloro-2-[2-methyl-3-[2-methyl-3-(4,5,6,7-tetrahydro-[1,3]oxazolo[4,5-c]pyridin-2-yl)phenyl]phenyl]-1,3-benzoxazol-5-yl]methyl]azetidine-3-carboxylic acid is Cc1c(-c2nc3c(o2)CCNC3)cccc1-c1cccc(-c2nc3cc(CN4CC(C(=O)O)C4)cc(Cl)c3o2)c1C.
What is the InChIKey of 1-[[7-chloro-2-[2-methyl-3-[2-methyl-3-(4,5,6,7-tetrahydro-[1,3]oxazolo[4,5-c]pyridin-2-yl)phenyl]phenyl]-1,3-benzoxazol-5-yl]methyl]azetidine-3-carboxylic acid?
The InChIKey is LXTYSAAZZLKVHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29ClN4O4/c1-17-21(5-3-7-23(17)30-36-27-13-34-10-9-28(27)40-30)22-6-4-8-24(18(22)2)31-35-26-12-19(11-25(33)29(26)41-31)14-37-15-20(16-37)32(38)39/h3-8,11-12,20,34H,9-10,13-16H2,1-2H3,(H,38,39).
What are the key properties of 1-[[7-chloro-2-[2-methyl-3-[2-methyl-3-(4,5,6,7-tetrahydro-[1,3]oxazolo[4,5-c]pyridin-2-yl)phenyl]phenyl]-1,3-benzoxazol-5-yl]methyl]azetidine-3-carboxylic acid?
1-[[7-chloro-2-[2-methyl-3-[2-methyl-3-(4,5,6,7-tetrahydro-[1,3]oxazolo[4,5-c]pyridin-2-yl)phenyl]phenyl]-1,3-benzoxazol-5-yl]methyl]azetidine-3-carboxylic acid has a molecular weight of 569.06 g/mol, XLogP of 6.25, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[7-chloro-2-[2-methyl-3-[2-methyl-3-(4,5,6,7-tetrahydro-[1,3]oxazolo[4,5-c]pyridin-2-yl)phenyl]phenyl]-1,3-benzoxazol-5-yl]methyl]azetidine-3-carboxylic acid is sourced from PubChem (CID 135147835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).