acetonitrile;7-(8-chloronaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4-piperazin-1-yl-1,5-naphthyridine;ethane

C34H41ClN6O — CID 171552541

About acetonitrile;7-(8-chloronaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4-piperazin-1-yl-1,5-naphthyridine;ethane

acetonitrile;7-(8-chloronaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4-piperazin-1-yl-1,5-naphthyridine;ethane (PubChem CID 171552541) has the molecular formula C34H41ClN6O and a molecular weight of 585.20 g/mol. Its IUPAC name is acetonitrile;7-(8-chloronaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4-piperazin-1-yl-1,5-naphthyridine;ethane.

Molecular Properties

• Compound Name: acetonitrile;7-(8-chloronaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4-piperazin-1-yl-1,5-naphthyridine;ethane
• PubChem CID: 171552541
• Molecular Formula: C34H41ClN6O
• Molecular Weight: 585.20 g/mol
• Exact Mass: 584.30
• IUPAC Name: acetonitrile;7-(8-chloronaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4-piperazin-1-yl-1,5-naphthyridine;ethane
• SMILES: CC.CC#N.Clc1cccc2cccc(-c3cnc4c(N5CCNCC5)cc(OCC56CCCN5CCC6)nc4c3)c12
• InChI: InChI=1S/C30H32ClN5O.C2H3N.C2H6/c31-24-8-2-6-21-5-1-7-23(28(21)24)22-17-25-29(33-19-22)26(35-15-11-32-12-16-35)18-27(34-25)37-20-30-9-3-13-36(30)14-4-10-30;1-2-3;1-2/h1-2,5-8,17-19,32H,3-4,9-16,20H2;1H3;1-2H3
• InChIKey: KPHJZHCFCKKZNG-UHFFFAOYSA-N
• XLogP: 7.08
• TPSA: 77.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	585.20
LogP ≤ 5	7.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of acetonitrile;7-(8-chloronaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4-piperazin-1-yl-1,5-naphthyridine;ethane?

The IUPAC name of acetonitrile;7-(8-chloronaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4-piperazin-1-yl-1,5-naphthyridine;ethane (CID 171552541) is acetonitrile;7-(8-chloronaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4-piperazin-1-yl-1,5-naphthyridine;ethane.

What is the SMILES notation for acetonitrile;7-(8-chloronaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4-piperazin-1-yl-1,5-naphthyridine;ethane?

The canonical SMILES for acetonitrile;7-(8-chloronaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4-piperazin-1-yl-1,5-naphthyridine;ethane is CC.CC#N.Clc1cccc2cccc(-c3cnc4c(N5CCNCC5)cc(OCC56CCCN5CCC6)nc4c3)c12.

What is the InChIKey of acetonitrile;7-(8-chloronaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4-piperazin-1-yl-1,5-naphthyridine;ethane?

The InChIKey is KPHJZHCFCKKZNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32ClN5O.C2H3N.C2H6/c31-24-8-2-6-21-5-1-7-23(28(21)24)22-17-25-29(33-19-22)26(35-15-11-32-12-16-35)18-27(34-25)37-20-30-9-3-13-36(30)14-4-10-30;1-2-3;1-2/h1-2,5-8,17-19,32H,3-4,9-16,20H2;1H3;1-2H3.

What are the key properties of acetonitrile;7-(8-chloronaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4-piperazin-1-yl-1,5-naphthyridine;ethane?

acetonitrile;7-(8-chloronaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4-piperazin-1-yl-1,5-naphthyridine;ethane has a molecular weight of 585.20 g/mol, XLogP of 7.08, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for acetonitrile;7-(8-chloronaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4-piperazin-1-yl-1,5-naphthyridine;ethane is sourced from PubChem (CID 171552541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).