2-(6-morpholin-4-yl-3-pyridinyl)-1,3-benzoxazole-5-carboxylic acid;2-(6-piperidin-1-yl-3-pyridinyl)-1,3-benzoxazole-5-carboxylic acid;2-(6-pyrrolidin-1-yl-3-pyridinyl)-1,3-benzoxazole-5-carboxylic acid

C52H47N9O10 — CID 158225139

IUPAC2-(6-morpholin-4-yl-3-pyridinyl)-1,3-benzoxazole-5-carboxylic acid;2-(6-piperidin-1-yl-3-pyridinyl)-1,3-benzoxazole-5-carboxylic acid;2-(6-pyrrolidin-1-yl-3-pyridinyl)-1,3-benzoxazole-5-carboxylic acid
SMILESO=C(O)c1ccc2oc(-c3ccc(N4CCCC4)nc3)nc2c1.O=C(O)c1ccc2oc(-c3ccc(N4CCCCC4)nc3)nc2c1.O=C(O)c1ccc2oc(-c3ccc(N4CCOCC4)nc3)nc2c1
InChIInChI=1S/C18H17N3O3.C17H15N3O4.C17H15N3O3/c22-18(23)12-4-6-15-14(10-12)20-17(24-15)13-5-7-16(19-11-13)21-8-2-1-3-9-21;21-17(22)11-1-3-14-13(9-11)19-16(24-14)12-2-4-15(18-10-12)20-5-7-23-8-6-20;21-17(22)11-3-5-14-13(9-11)19-16(23-14)12-4-6-15(18-10-12)20-7-1-2-8-20/h4-7,10-11H,1-3,8-9H2,(H,22,23);1-4,9-10H,5-8H2,(H,21,22);3-6,9-10H,1-2,7-8H2,(H,21,22)
InChIKeyGDRYVGWKPBFZOV-UHFFFAOYSA-N
MW958.00 g/mol
LogP9.19
Rot. Bonds9

About 2-(6-morpholin-4-yl-3-pyridinyl)-1,3-benzoxazole-5-carboxylic acid;2-(6-piperidin-1-yl-3-pyridinyl)-1,3-benzoxazole-5-carboxylic acid;2-(6-pyrrolidin-1-yl-3-pyridinyl)-1,3-benzoxazole-5-carboxylic acid

2-(6-morpholin-4-yl-3-pyridinyl)-1,3-benzoxazole-5-carboxylic acid;2-(6-piperidin-1-yl-3-pyridinyl)-1,3-benzoxazole-5-carboxylic acid;2-(6-pyrrolidin-1-yl-3-pyridinyl)-1,3-benzoxazole-5-carboxylic acid (PubChem CID 158225139) has the molecular formula C52H47N9O10 and a molecular weight of 958.00 g/mol. Its IUPAC name is 2-(6-morpholin-4-yl-3-pyridinyl)-1,3-benzoxazole-5-carboxylic acid;2-(6-piperidin-1-yl-3-pyridinyl)-1,3-benzoxazole-5-carboxylic acid;2-(6-pyrrolidin-1-yl-3-pyridinyl)-1,3-benzoxazole-5-carboxylic acid.

Molecular Properties

Compound Name2-(6-morpholin-4-yl-3-pyridinyl)-1,3-benzoxazole-5-carboxylic acid;2-(6-piperidin-1-yl-3-pyridinyl)-1,3-benzoxazole-5-carboxylic acid;2-(6-pyrrolidin-1-yl-3-pyridinyl)-1,3-benzoxazole-5-carboxylic acid
PubChem CID158225139
Molecular FormulaC52H47N9O10
Molecular Weight958.00 g/mol
Exact Mass957.34
IUPAC Name2-(6-morpholin-4-yl-3-pyridinyl)-1,3-benzoxazole-5-carboxylic acid;2-(6-piperidin-1-yl-3-pyridinyl)-1,3-benzoxazole-5-carboxylic acid;2-(6-pyrrolidin-1-yl-3-pyridinyl)-1,3-benzoxazole-5-carboxylic acid
SMILESO=C(O)c1ccc2oc(-c3ccc(N4CCCC4)nc3)nc2c1.O=C(O)c1ccc2oc(-c3ccc(N4CCCCC4)nc3)nc2c1.O=C(O)c1ccc2oc(-c3ccc(N4CCOCC4)nc3)nc2c1
InChIInChI=1S/C18H17N3O3.C17H15N3O4.C17H15N3O3/c22-18(23)12-4-6-15-14(10-12)20-17(24-15)13-5-7-16(19-11-13)21-8-2-1-3-9-21;21-17(22)11-1-3-14-13(9-11)19-16(24-14)12-2-4-15(18-10-12)20-5-7-23-8-6-20;21-17(22)11-3-5-14-13(9-11)19-16(23-14)12-4-6-15(18-10-12)20-7-1-2-8-20/h4-7,10-11H,1-3,8-9H2,(H,22,23);1-4,9-10H,5-8H2,(H,21,22);3-6,9-10H,1-2,7-8H2,(H,21,22)
InChIKeyGDRYVGWKPBFZOV-UHFFFAOYSA-N
XLogP9.19
TPSA247.61 Ų
H-Bond Donors3
H-Bond Acceptors16
Rotatable Bonds9
Heavy Atoms71
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500958.00
LogP ≤ 59.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1016

Analyze 2-(6-morpholin-4-yl-3-pyridinyl)-1,3-benzoxazole-5-carboxylic acid;2-(6-piperidin-1-yl-3-pyridinyl)-1,3-benzoxazole-5-carboxylic acid;2-(6-pyrrolidin-1-yl-3-pyridinyl)-1,3-benzoxazole-5-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(6-morpholin-4-yl-3-pyridinyl)-1,3-benzoxazole-5-carboxylic acid;2-(6-piperidin-1-yl-3-pyridinyl)-1,3-benzoxazole-5-carboxylic acid;2-(6-pyrrolidin-1-yl-3-pyridinyl)-1,3-benzoxazole-5-carboxylic acid?
The IUPAC name of 2-(6-morpholin-4-yl-3-pyridinyl)-1,3-benzoxazole-5-carboxylic acid;2-(6-piperidin-1-yl-3-pyridinyl)-1,3-benzoxazole-5-carboxylic acid;2-(6-pyrrolidin-1-yl-3-pyridinyl)-1,3-benzoxazole-5-carboxylic acid (CID 158225139) is 2-(6-morpholin-4-yl-3-pyridinyl)-1,3-benzoxazole-5-carboxylic acid;2-(6-piperidin-1-yl-3-pyridinyl)-1,3-benzoxazole-5-carboxylic acid;2-(6-pyrrolidin-1-yl-3-pyridinyl)-1,3-benzoxazole-5-carboxylic acid.
What is the SMILES notation for 2-(6-morpholin-4-yl-3-pyridinyl)-1,3-benzoxazole-5-carboxylic acid;2-(6-piperidin-1-yl-3-pyridinyl)-1,3-benzoxazole-5-carboxylic acid;2-(6-pyrrolidin-1-yl-3-pyridinyl)-1,3-benzoxazole-5-carboxylic acid?
The canonical SMILES for 2-(6-morpholin-4-yl-3-pyridinyl)-1,3-benzoxazole-5-carboxylic acid;2-(6-piperidin-1-yl-3-pyridinyl)-1,3-benzoxazole-5-carboxylic acid;2-(6-pyrrolidin-1-yl-3-pyridinyl)-1,3-benzoxazole-5-carboxylic acid is O=C(O)c1ccc2oc(-c3ccc(N4CCCC4)nc3)nc2c1.O=C(O)c1ccc2oc(-c3ccc(N4CCCCC4)nc3)nc2c1.O=C(O)c1ccc2oc(-c3ccc(N4CCOCC4)nc3)nc2c1.
What is the InChIKey of 2-(6-morpholin-4-yl-3-pyridinyl)-1,3-benzoxazole-5-carboxylic acid;2-(6-piperidin-1-yl-3-pyridinyl)-1,3-benzoxazole-5-carboxylic acid;2-(6-pyrrolidin-1-yl-3-pyridinyl)-1,3-benzoxazole-5-carboxylic acid?
The InChIKey is GDRYVGWKPBFZOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O3.C17H15N3O4.C17H15N3O3/c22-18(23)12-4-6-15-14(10-12)20-17(24-15)13-5-7-16(19-11-13)21-8-2-1-3-9-21;21-17(22)11-1-3-14-13(9-11)19-16(24-14)12-2-4-15(18-10-12)20-5-7-23-8-6-20;21-17(22)11-3-5-14-13(9-11)19-16(23-14)12-4-6-15(18-10-12)20-7-1-2-8-20/h4-7,10-11H,1-3,8-9H2,(H,22,23);1-4,9-10H,5-8H2,(H,21,22);3-6,9-10H,1-2,7-8H2,(H,21,22).
What are the key properties of 2-(6-morpholin-4-yl-3-pyridinyl)-1,3-benzoxazole-5-carboxylic acid;2-(6-piperidin-1-yl-3-pyridinyl)-1,3-benzoxazole-5-carboxylic acid;2-(6-pyrrolidin-1-yl-3-pyridinyl)-1,3-benzoxazole-5-carboxylic acid?
2-(6-morpholin-4-yl-3-pyridinyl)-1,3-benzoxazole-5-carboxylic acid;2-(6-piperidin-1-yl-3-pyridinyl)-1,3-benzoxazole-5-carboxylic acid;2-(6-pyrrolidin-1-yl-3-pyridinyl)-1,3-benzoxazole-5-carboxylic acid has a molecular weight of 958.00 g/mol, XLogP of 9.19, 9 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-morpholin-4-yl-3-pyridinyl)-1,3-benzoxazole-5-carboxylic acid;2-(6-piperidin-1-yl-3-pyridinyl)-1,3-benzoxazole-5-carboxylic acid;2-(6-pyrrolidin-1-yl-3-pyridinyl)-1,3-benzoxazole-5-carboxylic acid is sourced from PubChem (CID 158225139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).