2-[3-[3-[7-chloro-5-(pyrrolidin-1-ylmethyl)-1,3-benzoxazol-2-yl]-2-methylphenyl]-2-methylphenyl]-4,5,6,7-tetrahydro-[1,3]oxazolo[5,4-c]pyridine

C32H31ClN4O2 — CID 135176168

IUPAC2-[3-[3-[7-chloro-5-(pyrrolidin-1-ylmethyl)-1,3-benzoxazol-2-yl]-2-methylphenyl]-2-methylphenyl]-4,5,6,7-tetrahydro-[1,3]oxazolo[5,4-c]pyridine
SMILESCc1c(-c2nc3c(o2)CNCC3)cccc1-c1cccc(-c2nc3cc(CN4CCCC4)cc(Cl)c3o2)c1C
InChIInChI=1S/C32H31ClN4O2/c1-19-22(7-5-9-24(19)31-35-27-11-12-34-17-29(27)38-31)23-8-6-10-25(20(23)2)32-36-28-16-21(15-26(33)30(28)39-32)18-37-13-3-4-14-37/h5-10,15-16,34H,3-4,11-14,17-18H2,1-2H3
InChIKeyWBUZAZQOQAHDPZ-UHFFFAOYSA-N
MW539.08 g/mol
LogP7.33
Rot. Bonds5

About 2-[3-[3-[7-chloro-5-(pyrrolidin-1-ylmethyl)-1,3-benzoxazol-2-yl]-2-methylphenyl]-2-methylphenyl]-4,5,6,7-tetrahydro-[1,3]oxazolo[5,4-c]pyridine

2-[3-[3-[7-chloro-5-(pyrrolidin-1-ylmethyl)-1,3-benzoxazol-2-yl]-2-methylphenyl]-2-methylphenyl]-4,5,6,7-tetrahydro-[1,3]oxazolo[5,4-c]pyridine (PubChem CID 135176168) has the molecular formula C32H31ClN4O2 and a molecular weight of 539.08 g/mol. Its IUPAC name is 2-[3-[3-[7-chloro-5-(pyrrolidin-1-ylmethyl)-1,3-benzoxazol-2-yl]-2-methylphenyl]-2-methylphenyl]-4,5,6,7-tetrahydro-[1,3]oxazolo[5,4-c]pyridine.

Molecular Properties

Compound Name2-[3-[3-[7-chloro-5-(pyrrolidin-1-ylmethyl)-1,3-benzoxazol-2-yl]-2-methylphenyl]-2-methylphenyl]-4,5,6,7-tetrahydro-[1,3]oxazolo[5,4-c]pyridine
PubChem CID135176168
Molecular FormulaC32H31ClN4O2
Molecular Weight539.08 g/mol
Exact Mass538.21
IUPAC Name2-[3-[3-[7-chloro-5-(pyrrolidin-1-ylmethyl)-1,3-benzoxazol-2-yl]-2-methylphenyl]-2-methylphenyl]-4,5,6,7-tetrahydro-[1,3]oxazolo[5,4-c]pyridine
SMILESCc1c(-c2nc3c(o2)CNCC3)cccc1-c1cccc(-c2nc3cc(CN4CCCC4)cc(Cl)c3o2)c1C
InChIInChI=1S/C32H31ClN4O2/c1-19-22(7-5-9-24(19)31-35-27-11-12-34-17-29(27)38-31)23-8-6-10-25(20(23)2)32-36-28-16-21(15-26(33)30(28)39-32)18-37-13-3-4-14-37/h5-10,15-16,34H,3-4,11-14,17-18H2,1-2H3
InChIKeyWBUZAZQOQAHDPZ-UHFFFAOYSA-N
XLogP7.33
TPSA67.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.08
LogP ≤ 57.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[3-[3-[7-chloro-5-(pyrrolidin-1-ylmethyl)-1,3-benzoxazol-2-yl]-2-methylphenyl]-2-methylphenyl]-4,5,6,7-tetrahydro-[1,3]oxazolo[5,4-c]pyridine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[3-[7-chloro-5-(pyrrolidin-1-ylmethyl)-1,3-benzoxazol-2-yl]-2-methylphenyl]-2-methylphenyl]-4,5,6,7-tetrahydro-[1,3]oxazolo[5,4-c]pyridine?
The IUPAC name of 2-[3-[3-[7-chloro-5-(pyrrolidin-1-ylmethyl)-1,3-benzoxazol-2-yl]-2-methylphenyl]-2-methylphenyl]-4,5,6,7-tetrahydro-[1,3]oxazolo[5,4-c]pyridine (CID 135176168) is 2-[3-[3-[7-chloro-5-(pyrrolidin-1-ylmethyl)-1,3-benzoxazol-2-yl]-2-methylphenyl]-2-methylphenyl]-4,5,6,7-tetrahydro-[1,3]oxazolo[5,4-c]pyridine.
What is the SMILES notation for 2-[3-[3-[7-chloro-5-(pyrrolidin-1-ylmethyl)-1,3-benzoxazol-2-yl]-2-methylphenyl]-2-methylphenyl]-4,5,6,7-tetrahydro-[1,3]oxazolo[5,4-c]pyridine?
The canonical SMILES for 2-[3-[3-[7-chloro-5-(pyrrolidin-1-ylmethyl)-1,3-benzoxazol-2-yl]-2-methylphenyl]-2-methylphenyl]-4,5,6,7-tetrahydro-[1,3]oxazolo[5,4-c]pyridine is Cc1c(-c2nc3c(o2)CNCC3)cccc1-c1cccc(-c2nc3cc(CN4CCCC4)cc(Cl)c3o2)c1C.
What is the InChIKey of 2-[3-[3-[7-chloro-5-(pyrrolidin-1-ylmethyl)-1,3-benzoxazol-2-yl]-2-methylphenyl]-2-methylphenyl]-4,5,6,7-tetrahydro-[1,3]oxazolo[5,4-c]pyridine?
The InChIKey is WBUZAZQOQAHDPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31ClN4O2/c1-19-22(7-5-9-24(19)31-35-27-11-12-34-17-29(27)38-31)23-8-6-10-25(20(23)2)32-36-28-16-21(15-26(33)30(28)39-32)18-37-13-3-4-14-37/h5-10,15-16,34H,3-4,11-14,17-18H2,1-2H3.
What are the key properties of 2-[3-[3-[7-chloro-5-(pyrrolidin-1-ylmethyl)-1,3-benzoxazol-2-yl]-2-methylphenyl]-2-methylphenyl]-4,5,6,7-tetrahydro-[1,3]oxazolo[5,4-c]pyridine?
2-[3-[3-[7-chloro-5-(pyrrolidin-1-ylmethyl)-1,3-benzoxazol-2-yl]-2-methylphenyl]-2-methylphenyl]-4,5,6,7-tetrahydro-[1,3]oxazolo[5,4-c]pyridine has a molecular weight of 539.08 g/mol, XLogP of 7.33, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[3-[7-chloro-5-(pyrrolidin-1-ylmethyl)-1,3-benzoxazol-2-yl]-2-methylphenyl]-2-methylphenyl]-4,5,6,7-tetrahydro-[1,3]oxazolo[5,4-c]pyridine is sourced from PubChem (CID 135176168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).