1-(2-propan-2-yloxyphenyl)-1-[3-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidine-1-carbonyl]azetidin-1-yl]propan-2-one

C30H40N4O3 — CID 159320560

About 1-(2-propan-2-yloxyphenyl)-1-[3-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidine-1-carbonyl]azetidin-1-yl]propan-2-one

1-(2-propan-2-yloxyphenyl)-1-[3-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidine-1-carbonyl]azetidin-1-yl]propan-2-one (PubChem CID 159320560) has the molecular formula C30H40N4O3 and a molecular weight of 504.68 g/mol. Its IUPAC name is 1-(2-propan-2-yloxyphenyl)-1-[3-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidine-1-carbonyl]azetidin-1-yl]propan-2-one.

Molecular Properties

• Compound Name: 1-(2-propan-2-yloxyphenyl)-1-[3-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidine-1-carbonyl]azetidin-1-yl]propan-2-one
• PubChem CID: 159320560
• Molecular Formula: C30H40N4O3
• Molecular Weight: 504.68 g/mol
• Exact Mass: 504.31
• IUPAC Name: 1-(2-propan-2-yloxyphenyl)-1-[3-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidine-1-carbonyl]azetidin-1-yl]propan-2-one
• SMILES: CC(=O)C(c1ccccc1OC(C)C)N1CC(C(=O)N2CC[C@@H](CCc3ccc4c(n3)NCCC4)C2)C1
• InChI: InChI=1S/C30H40N4O3/c1-20(2)37-27-9-5-4-8-26(27)28(21(3)35)34-18-24(19-34)30(36)33-16-14-22(17-33)10-12-25-13-11-23-7-6-15-31-29(23)32-25/h4-5,8-9,11,13,20,22,24,28H,6-7,10,12,14-19H2,1-3H3,(H,31,32)/t22-,28?/m1/s1
• InChIKey: NIPBLYVQKJJZJO-WZOMIXFGSA-N
• XLogP: 4.27
• TPSA: 74.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.68
LogP ≤ 5	4.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-(2-propan-2-yloxyphenyl)-1-[3-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidine-1-carbonyl]azetidin-1-yl]propan-2-one?

The IUPAC name of 1-(2-propan-2-yloxyphenyl)-1-[3-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidine-1-carbonyl]azetidin-1-yl]propan-2-one (CID 159320560) is 1-(2-propan-2-yloxyphenyl)-1-[3-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidine-1-carbonyl]azetidin-1-yl]propan-2-one.

What is the SMILES notation for 1-(2-propan-2-yloxyphenyl)-1-[3-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidine-1-carbonyl]azetidin-1-yl]propan-2-one?

The canonical SMILES for 1-(2-propan-2-yloxyphenyl)-1-[3-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidine-1-carbonyl]azetidin-1-yl]propan-2-one is CC(=O)C(c1ccccc1OC(C)C)N1CC(C(=O)N2CC[C@@H](CCc3ccc4c(n3)NCCC4)C2)C1.

What is the InChIKey of 1-(2-propan-2-yloxyphenyl)-1-[3-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidine-1-carbonyl]azetidin-1-yl]propan-2-one?

The InChIKey is NIPBLYVQKJJZJO-WZOMIXFGSA-N. The full InChI is InChI=1S/C30H40N4O3/c1-20(2)37-27-9-5-4-8-26(27)28(21(3)35)34-18-24(19-34)30(36)33-16-14-22(17-33)10-12-25-13-11-23-7-6-15-31-29(23)32-25/h4-5,8-9,11,13,20,22,24,28H,6-7,10,12,14-19H2,1-3H3,(H,31,32)/t22-,28?/m1/s1.

What are the key properties of 1-(2-propan-2-yloxyphenyl)-1-[3-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidine-1-carbonyl]azetidin-1-yl]propan-2-one?

1-(2-propan-2-yloxyphenyl)-1-[3-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidine-1-carbonyl]azetidin-1-yl]propan-2-one has a molecular weight of 504.68 g/mol, XLogP of 4.27, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2-propan-2-yloxyphenyl)-1-[3-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidine-1-carbonyl]azetidin-1-yl]propan-2-one is sourced from PubChem (CID 159320560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).