2-(2-propan-2-yl-1,3-benzoxazol-7-yl)-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid

C28H36N4O4 — CID 146430723

About 2-(2-propan-2-yl-1,3-benzoxazol-7-yl)-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid

2-(2-propan-2-yl-1,3-benzoxazol-7-yl)-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid (PubChem CID 146430723) has the molecular formula C28H36N4O4 and a molecular weight of 492.62 g/mol. Its IUPAC name is 2-(2-propan-2-yl-1,3-benzoxazol-7-yl)-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid.

Molecular Properties

• Compound Name: 2-(2-propan-2-yl-1,3-benzoxazol-7-yl)-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid
• PubChem CID: 146430723
• Molecular Formula: C28H36N4O4
• Molecular Weight: 492.62 g/mol
• Exact Mass: 492.27
• IUPAC Name: 2-(2-propan-2-yl-1,3-benzoxazol-7-yl)-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid
• SMILES: CC(C)c1nc2cccc(C(C(=O)O)N3CC[C@@H](OCCCCc4ccc5c(n4)NCCC5)C3)c2o1
• InChI: InChI=1S/C28H36N4O4/c1-18(2)27-31-23-10-5-9-22(25(23)36-27)24(28(33)34)32-15-13-21(17-32)35-16-4-3-8-20-12-11-19-7-6-14-29-26(19)30-20/h5,9-12,18,21,24H,3-4,6-8,13-17H2,1-2H3,(H,29,30)(H,33,34)/t21-,24?/m1/s1
• InChIKey: CLOONZOBYFBUCM-CILPGNKCSA-N
• XLogP: 4.94
• TPSA: 100.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	492.62
LogP ≤ 5	4.94
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(2-propan-2-yl-1,3-benzoxazol-7-yl)-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid?

The IUPAC name of 2-(2-propan-2-yl-1,3-benzoxazol-7-yl)-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid (CID 146430723) is 2-(2-propan-2-yl-1,3-benzoxazol-7-yl)-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid.

What is the SMILES notation for 2-(2-propan-2-yl-1,3-benzoxazol-7-yl)-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid?

The canonical SMILES for 2-(2-propan-2-yl-1,3-benzoxazol-7-yl)-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid is CC(C)c1nc2cccc(C(C(=O)O)N3CC[C@@H](OCCCCc4ccc5c(n4)NCCC5)C3)c2o1.

What is the InChIKey of 2-(2-propan-2-yl-1,3-benzoxazol-7-yl)-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid?

The InChIKey is CLOONZOBYFBUCM-CILPGNKCSA-N. The full InChI is InChI=1S/C28H36N4O4/c1-18(2)27-31-23-10-5-9-22(25(23)36-27)24(28(33)34)32-15-13-21(17-32)35-16-4-3-8-20-12-11-19-7-6-14-29-26(19)30-20/h5,9-12,18,21,24H,3-4,6-8,13-17H2,1-2H3,(H,29,30)(H,33,34)/t21-,24?/m1/s1.

What are the key properties of 2-(2-propan-2-yl-1,3-benzoxazol-7-yl)-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid?

2-(2-propan-2-yl-1,3-benzoxazol-7-yl)-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid has a molecular weight of 492.62 g/mol, XLogP of 4.94, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2-propan-2-yl-1,3-benzoxazol-7-yl)-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid is sourced from PubChem (CID 146430723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).