2-[2-[[7-[2-(aminomethyl)-4-pyridinyl]-3-methyl-1,2-benzoxazol-5-yl]methoxy]phenyl]acetic acid

C23H21N3O4 — CID 139561172

IUPAC2-[2-[[7-[2-(aminomethyl)-4-pyridinyl]-3-methyl-1,2-benzoxazol-5-yl]methoxy]phenyl]acetic acid
SMILESCc1noc2c(-c3ccnc(CN)c3)cc(COc3ccccc3CC(=O)O)cc12
InChIInChI=1S/C23H21N3O4/c1-14-19-8-15(13-29-21-5-3-2-4-17(21)11-22(27)28)9-20(23(19)30-26-14)16-6-7-25-18(10-16)12-24/h2-10H,11-13,24H2,1H3,(H,27,28)
InChIKeyKJFKOKVVYCCZSV-UHFFFAOYSA-N
MW403.44 g/mol
LogP3.86
Rot. Bonds7

About 2-[2-[[7-[2-(aminomethyl)-4-pyridinyl]-3-methyl-1,2-benzoxazol-5-yl]methoxy]phenyl]acetic acid

2-[2-[[7-[2-(aminomethyl)-4-pyridinyl]-3-methyl-1,2-benzoxazol-5-yl]methoxy]phenyl]acetic acid (PubChem CID 139561172) has the molecular formula C23H21N3O4 and a molecular weight of 403.44 g/mol. Its IUPAC name is 2-[2-[[7-[2-(aminomethyl)-4-pyridinyl]-3-methyl-1,2-benzoxazol-5-yl]methoxy]phenyl]acetic acid.

Molecular Properties

Compound Name2-[2-[[7-[2-(aminomethyl)-4-pyridinyl]-3-methyl-1,2-benzoxazol-5-yl]methoxy]phenyl]acetic acid
PubChem CID139561172
Molecular FormulaC23H21N3O4
Molecular Weight403.44 g/mol
Exact Mass403.15
IUPAC Name2-[2-[[7-[2-(aminomethyl)-4-pyridinyl]-3-methyl-1,2-benzoxazol-5-yl]methoxy]phenyl]acetic acid
SMILESCc1noc2c(-c3ccnc(CN)c3)cc(COc3ccccc3CC(=O)O)cc12
InChIInChI=1S/C23H21N3O4/c1-14-19-8-15(13-29-21-5-3-2-4-17(21)11-22(27)28)9-20(23(19)30-26-14)16-6-7-25-18(10-16)12-24/h2-10H,11-13,24H2,1H3,(H,27,28)
InChIKeyKJFKOKVVYCCZSV-UHFFFAOYSA-N
XLogP3.86
TPSA111.47 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.44
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[[7-[2-(aminomethyl)-4-pyridinyl]-3-methyl-1,2-benzoxazol-5-yl]methoxy]phenyl]acetic acid?
The IUPAC name of 2-[2-[[7-[2-(aminomethyl)-4-pyridinyl]-3-methyl-1,2-benzoxazol-5-yl]methoxy]phenyl]acetic acid (CID 139561172) is 2-[2-[[7-[2-(aminomethyl)-4-pyridinyl]-3-methyl-1,2-benzoxazol-5-yl]methoxy]phenyl]acetic acid.
What is the SMILES notation for 2-[2-[[7-[2-(aminomethyl)-4-pyridinyl]-3-methyl-1,2-benzoxazol-5-yl]methoxy]phenyl]acetic acid?
The canonical SMILES for 2-[2-[[7-[2-(aminomethyl)-4-pyridinyl]-3-methyl-1,2-benzoxazol-5-yl]methoxy]phenyl]acetic acid is Cc1noc2c(-c3ccnc(CN)c3)cc(COc3ccccc3CC(=O)O)cc12.
What is the InChIKey of 2-[2-[[7-[2-(aminomethyl)-4-pyridinyl]-3-methyl-1,2-benzoxazol-5-yl]methoxy]phenyl]acetic acid?
The InChIKey is KJFKOKVVYCCZSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N3O4/c1-14-19-8-15(13-29-21-5-3-2-4-17(21)11-22(27)28)9-20(23(19)30-26-14)16-6-7-25-18(10-16)12-24/h2-10H,11-13,24H2,1H3,(H,27,28).
What are the key properties of 2-[2-[[7-[2-(aminomethyl)-4-pyridinyl]-3-methyl-1,2-benzoxazol-5-yl]methoxy]phenyl]acetic acid?
2-[2-[[7-[2-(aminomethyl)-4-pyridinyl]-3-methyl-1,2-benzoxazol-5-yl]methoxy]phenyl]acetic acid has a molecular weight of 403.44 g/mol, XLogP of 3.86, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[7-[2-(aminomethyl)-4-pyridinyl]-3-methyl-1,2-benzoxazol-5-yl]methoxy]phenyl]acetic acid is sourced from PubChem (CID 139561172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).