(3S)-3-(6-methoxy-3-pyridinyl)-3-[[1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]azetidin-3-yl]amino]propanoic acid

C23H31N5O3 — CID 134500045

About (3S)-3-(6-methoxy-3-pyridinyl)-3-[[1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]azetidin-3-yl]amino]propanoic acid

(3S)-3-(6-methoxy-3-pyridinyl)-3-[[1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]azetidin-3-yl]amino]propanoic acid (PubChem CID 134500045) has the molecular formula C23H31N5O3 and a molecular weight of 425.53 g/mol. Its IUPAC name is (3S)-3-(6-methoxy-3-pyridinyl)-3-[[1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]azetidin-3-yl]amino]propanoic acid.

Molecular Properties

• Compound Name: (3S)-3-(6-methoxy-3-pyridinyl)-3-[[1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]azetidin-3-yl]amino]propanoic acid
• PubChem CID: 134500045
• Molecular Formula: C23H31N5O3
• Molecular Weight: 425.53 g/mol
• Exact Mass: 425.24
• IUPAC Name: (3S)-3-(6-methoxy-3-pyridinyl)-3-[[1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]azetidin-3-yl]amino]propanoic acid
• SMILES: COc1ccc([C@H](CC(=O)O)NC2CN(CCCc3ccc4c(n3)NCCC4)C2)cn1
• InChI: InChI=1S/C23H31N5O3/c1-31-21-9-7-17(13-25-21)20(12-22(29)30)26-19-14-28(15-19)11-3-5-18-8-6-16-4-2-10-24-23(16)27-18/h6-9,13,19-20,26H,2-5,10-12,14-15H2,1H3,(H,24,27)(H,29,30)/t20-/m0/s1
• InChIKey: KDADSAWOMUARQE-FQEVSTJZSA-N
• XLogP: 2.27
• TPSA: 99.61 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	425.53
LogP ≤ 5	2.27
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(6-methoxy-3-pyridinyl)-3-[[1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]azetidin-3-yl]amino]propanoic acid?

The IUPAC name of (3S)-3-(6-methoxy-3-pyridinyl)-3-[[1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]azetidin-3-yl]amino]propanoic acid (CID 134500045) is (3S)-3-(6-methoxy-3-pyridinyl)-3-[[1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]azetidin-3-yl]amino]propanoic acid.

What is the SMILES notation for (3S)-3-(6-methoxy-3-pyridinyl)-3-[[1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]azetidin-3-yl]amino]propanoic acid?

The canonical SMILES for (3S)-3-(6-methoxy-3-pyridinyl)-3-[[1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]azetidin-3-yl]amino]propanoic acid is COc1ccc([C@H](CC(=O)O)NC2CN(CCCc3ccc4c(n3)NCCC4)C2)cn1.

What is the InChIKey of (3S)-3-(6-methoxy-3-pyridinyl)-3-[[1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]azetidin-3-yl]amino]propanoic acid?

The InChIKey is KDADSAWOMUARQE-FQEVSTJZSA-N. The full InChI is InChI=1S/C23H31N5O3/c1-31-21-9-7-17(13-25-21)20(12-22(29)30)26-19-14-28(15-19)11-3-5-18-8-6-16-4-2-10-24-23(16)27-18/h6-9,13,19-20,26H,2-5,10-12,14-15H2,1H3,(H,24,27)(H,29,30)/t20-/m0/s1.

What are the key properties of (3S)-3-(6-methoxy-3-pyridinyl)-3-[[1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]azetidin-3-yl]amino]propanoic acid?

(3S)-3-(6-methoxy-3-pyridinyl)-3-[[1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]azetidin-3-yl]amino]propanoic acid has a molecular weight of 425.53 g/mol, XLogP of 2.27, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-(6-methoxy-3-pyridinyl)-3-[[1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]azetidin-3-yl]amino]propanoic acid is sourced from PubChem (CID 134500045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).