(3S)-3-(7-tert-butyl-1,3-benzodioxol-5-yl)-4-[1,5-dimethyl-5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]-4H-pyrazol-3-yl]butanoic acid

C30H40N4O5 — CID 153388705

About (3S)-3-(7-tert-butyl-1,3-benzodioxol-5-yl)-4-[1,5-dimethyl-5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]-4H-pyrazol-3-yl]butanoic acid

(3S)-3-(7-tert-butyl-1,3-benzodioxol-5-yl)-4-[1,5-dimethyl-5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]-4H-pyrazol-3-yl]butanoic acid (PubChem CID 153388705) has the molecular formula C30H40N4O5 and a molecular weight of 536.67 g/mol. Its IUPAC name is (3S)-3-(7-tert-butyl-1,3-benzodioxol-5-yl)-4-[1,5-dimethyl-5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]-4H-pyrazol-3-yl]butanoic acid.

Molecular Properties

• Compound Name: (3S)-3-(7-tert-butyl-1,3-benzodioxol-5-yl)-4-[1,5-dimethyl-5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]-4H-pyrazol-3-yl]butanoic acid
• PubChem CID: 153388705
• Molecular Formula: C30H40N4O5
• Molecular Weight: 536.67 g/mol
• Exact Mass: 536.30
• IUPAC Name: (3S)-3-(7-tert-butyl-1,3-benzodioxol-5-yl)-4-[1,5-dimethyl-5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]-4H-pyrazol-3-yl]butanoic acid
• SMILES: CN1N=C(C[C@@H](CC(=O)O)c2cc3c(c(C(C)(C)C)c2)OCO3)CC1(C)OCCc1ccc2c(n1)NCCC2
• InChI: InChI=1S/C30H40N4O5/c1-29(2,3)24-14-21(15-25-27(24)38-18-37-25)20(16-26(35)36)13-23-17-30(4,34(5)33-23)39-12-10-22-9-8-19-7-6-11-31-28(19)32-22/h8-9,14-15,20H,6-7,10-13,16-18H2,1-5H3,(H,31,32)(H,35,36)/t20-,30?/m0/s1
• InChIKey: UAVDSFYGIIDOPL-JGZNSJETSA-N
• XLogP: 5.08
• TPSA: 105.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	536.67
LogP ≤ 5	5.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(7-tert-butyl-1,3-benzodioxol-5-yl)-4-[1,5-dimethyl-5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]-4H-pyrazol-3-yl]butanoic acid?

The IUPAC name of (3S)-3-(7-tert-butyl-1,3-benzodioxol-5-yl)-4-[1,5-dimethyl-5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]-4H-pyrazol-3-yl]butanoic acid (CID 153388705) is (3S)-3-(7-tert-butyl-1,3-benzodioxol-5-yl)-4-[1,5-dimethyl-5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]-4H-pyrazol-3-yl]butanoic acid.

What is the SMILES notation for (3S)-3-(7-tert-butyl-1,3-benzodioxol-5-yl)-4-[1,5-dimethyl-5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]-4H-pyrazol-3-yl]butanoic acid?

The canonical SMILES for (3S)-3-(7-tert-butyl-1,3-benzodioxol-5-yl)-4-[1,5-dimethyl-5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]-4H-pyrazol-3-yl]butanoic acid is CN1N=C(C[C@@H](CC(=O)O)c2cc3c(c(C(C)(C)C)c2)OCO3)CC1(C)OCCc1ccc2c(n1)NCCC2.

What is the InChIKey of (3S)-3-(7-tert-butyl-1,3-benzodioxol-5-yl)-4-[1,5-dimethyl-5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]-4H-pyrazol-3-yl]butanoic acid?

The InChIKey is UAVDSFYGIIDOPL-JGZNSJETSA-N. The full InChI is InChI=1S/C30H40N4O5/c1-29(2,3)24-14-21(15-25-27(24)38-18-37-25)20(16-26(35)36)13-23-17-30(4,34(5)33-23)39-12-10-22-9-8-19-7-6-11-31-28(19)32-22/h8-9,14-15,20H,6-7,10-13,16-18H2,1-5H3,(H,31,32)(H,35,36)/t20-,30?/m0/s1.

What are the key properties of (3S)-3-(7-tert-butyl-1,3-benzodioxol-5-yl)-4-[1,5-dimethyl-5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]-4H-pyrazol-3-yl]butanoic acid?

(3S)-3-(7-tert-butyl-1,3-benzodioxol-5-yl)-4-[1,5-dimethyl-5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]-4H-pyrazol-3-yl]butanoic acid has a molecular weight of 536.67 g/mol, XLogP of 5.08, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-(7-tert-butyl-1,3-benzodioxol-5-yl)-4-[1,5-dimethyl-5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]-4H-pyrazol-3-yl]butanoic acid is sourced from PubChem (CID 153388705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).