ethane;2-(1-methylisoquinolin-5-yl)-2-[3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentoxy]azetidin-1-yl]acetic acid

C30H40N4O3 — CID 177029421

About ethane;2-(1-methylisoquinolin-5-yl)-2-[3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentoxy]azetidin-1-yl]acetic acid

ethane;2-(1-methylisoquinolin-5-yl)-2-[3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentoxy]azetidin-1-yl]acetic acid (PubChem CID 177029421) has the molecular formula C30H40N4O3 and a molecular weight of 504.68 g/mol. Its IUPAC name is ethane;2-(1-methylisoquinolin-5-yl)-2-[3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentoxy]azetidin-1-yl]acetic acid.

Molecular Properties

• Compound Name: ethane;2-(1-methylisoquinolin-5-yl)-2-[3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentoxy]azetidin-1-yl]acetic acid
• PubChem CID: 177029421
• Molecular Formula: C30H40N4O3
• Molecular Weight: 504.68 g/mol
• Exact Mass: 504.31
• IUPAC Name: ethane;2-(1-methylisoquinolin-5-yl)-2-[3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentoxy]azetidin-1-yl]acetic acid
• SMILES: CC.Cc1nccc2c(C(C(=O)O)N3CC(OCCCCCc4ccc5c(n4)NCCC5)C3)cccc12
• InChI: InChI=1S/C28H34N4O3.C2H6/c1-19-23-9-5-10-25(24(23)13-15-29-19)26(28(33)34)32-17-22(18-32)35-16-4-2-3-8-21-12-11-20-7-6-14-30-27(20)31-21;1-2/h5,9-13,15,22,26H,2-4,6-8,14,16-18H2,1H3,(H,30,31)(H,33,34);1-2H3
• InChIKey: KPRPORYVEROAFW-UHFFFAOYSA-N
• XLogP: 5.56
• TPSA: 87.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	504.68
LogP ≤ 5	5.56
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethane;2-(1-methylisoquinolin-5-yl)-2-[3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentoxy]azetidin-1-yl]acetic acid?

The IUPAC name of ethane;2-(1-methylisoquinolin-5-yl)-2-[3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentoxy]azetidin-1-yl]acetic acid (CID 177029421) is ethane;2-(1-methylisoquinolin-5-yl)-2-[3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentoxy]azetidin-1-yl]acetic acid.

What is the SMILES notation for ethane;2-(1-methylisoquinolin-5-yl)-2-[3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentoxy]azetidin-1-yl]acetic acid?

The canonical SMILES for ethane;2-(1-methylisoquinolin-5-yl)-2-[3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentoxy]azetidin-1-yl]acetic acid is CC.Cc1nccc2c(C(C(=O)O)N3CC(OCCCCCc4ccc5c(n4)NCCC5)C3)cccc12.

What is the InChIKey of ethane;2-(1-methylisoquinolin-5-yl)-2-[3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentoxy]azetidin-1-yl]acetic acid?

The InChIKey is KPRPORYVEROAFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N4O3.C2H6/c1-19-23-9-5-10-25(24(23)13-15-29-19)26(28(33)34)32-17-22(18-32)35-16-4-2-3-8-21-12-11-20-7-6-14-30-27(20)31-21;1-2/h5,9-13,15,22,26H,2-4,6-8,14,16-18H2,1H3,(H,30,31)(H,33,34);1-2H3.

What are the key properties of ethane;2-(1-methylisoquinolin-5-yl)-2-[3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentoxy]azetidin-1-yl]acetic acid?

ethane;2-(1-methylisoquinolin-5-yl)-2-[3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentoxy]azetidin-1-yl]acetic acid has a molecular weight of 504.68 g/mol, XLogP of 5.56, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethane;2-(1-methylisoquinolin-5-yl)-2-[3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentoxy]azetidin-1-yl]acetic acid is sourced from PubChem (CID 177029421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).