butan-2-yl 2-(2-cyclopropyl-3-methoxyphenyl)-2-[3-[5-(4-methoxy-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentoxy]azetidin-1-yl]acetate

C33H47N3O5 — CID 177029489

About butan-2-yl 2-(2-cyclopropyl-3-methoxyphenyl)-2-[3-[5-(4-methoxy-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentoxy]azetidin-1-yl]acetate

butan-2-yl 2-(2-cyclopropyl-3-methoxyphenyl)-2-[3-[5-(4-methoxy-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentoxy]azetidin-1-yl]acetate (PubChem CID 177029489) has the molecular formula C33H47N3O5 and a molecular weight of 565.76 g/mol. Its IUPAC name is butan-2-yl 2-(2-cyclopropyl-3-methoxyphenyl)-2-[3-[5-(4-methoxy-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentoxy]azetidin-1-yl]acetate.

Molecular Properties

• Compound Name: butan-2-yl 2-(2-cyclopropyl-3-methoxyphenyl)-2-[3-[5-(4-methoxy-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentoxy]azetidin-1-yl]acetate
• PubChem CID: 177029489
• Molecular Formula: C33H47N3O5
• Molecular Weight: 565.76 g/mol
• Exact Mass: 565.35
• IUPAC Name: butan-2-yl 2-(2-cyclopropyl-3-methoxyphenyl)-2-[3-[5-(4-methoxy-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentoxy]azetidin-1-yl]acetate
• SMILES: CCC(C)OC(=O)C(c1cccc(OC)c1C1CC1)N1CC(OCCCCCc2cc(OC)c3c(n2)NCCC3)C1
• InChI: InChI=1S/C33H47N3O5/c1-5-22(2)41-33(37)31(27-12-9-14-28(38-3)30(27)23-15-16-23)36-20-25(21-36)40-18-8-6-7-11-24-19-29(39-4)26-13-10-17-34-32(26)35-24/h9,12,14,19,22-23,25,31H,5-8,10-11,13,15-18,20-21H2,1-4H3,(H,34,35)
• InChIKey: XJBOYWZJDMSBNI-UHFFFAOYSA-N
• XLogP: 5.83
• TPSA: 82.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	565.76
LogP ≤ 5	5.83
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of butan-2-yl 2-(2-cyclopropyl-3-methoxyphenyl)-2-[3-[5-(4-methoxy-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentoxy]azetidin-1-yl]acetate?

The IUPAC name of butan-2-yl 2-(2-cyclopropyl-3-methoxyphenyl)-2-[3-[5-(4-methoxy-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentoxy]azetidin-1-yl]acetate (CID 177029489) is butan-2-yl 2-(2-cyclopropyl-3-methoxyphenyl)-2-[3-[5-(4-methoxy-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentoxy]azetidin-1-yl]acetate.

What is the SMILES notation for butan-2-yl 2-(2-cyclopropyl-3-methoxyphenyl)-2-[3-[5-(4-methoxy-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentoxy]azetidin-1-yl]acetate?

The canonical SMILES for butan-2-yl 2-(2-cyclopropyl-3-methoxyphenyl)-2-[3-[5-(4-methoxy-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentoxy]azetidin-1-yl]acetate is CCC(C)OC(=O)C(c1cccc(OC)c1C1CC1)N1CC(OCCCCCc2cc(OC)c3c(n2)NCCC3)C1.

What is the InChIKey of butan-2-yl 2-(2-cyclopropyl-3-methoxyphenyl)-2-[3-[5-(4-methoxy-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentoxy]azetidin-1-yl]acetate?

The InChIKey is XJBOYWZJDMSBNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H47N3O5/c1-5-22(2)41-33(37)31(27-12-9-14-28(38-3)30(27)23-15-16-23)36-20-25(21-36)40-18-8-6-7-11-24-19-29(39-4)26-13-10-17-34-32(26)35-24/h9,12,14,19,22-23,25,31H,5-8,10-11,13,15-18,20-21H2,1-4H3,(H,34,35).

What are the key properties of butan-2-yl 2-(2-cyclopropyl-3-methoxyphenyl)-2-[3-[5-(4-methoxy-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentoxy]azetidin-1-yl]acetate?

butan-2-yl 2-(2-cyclopropyl-3-methoxyphenyl)-2-[3-[5-(4-methoxy-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentoxy]azetidin-1-yl]acetate has a molecular weight of 565.76 g/mol, XLogP of 5.83, 15 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for butan-2-yl 2-(2-cyclopropyl-3-methoxyphenyl)-2-[3-[5-(4-methoxy-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentoxy]azetidin-1-yl]acetate is sourced from PubChem (CID 177029489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).