cyclopentyl [2-hydroxy-7-[4-(4-naphthalen-1-ylpiperazin-1-yl)butoxy]-3,4-dihydro-2H-1,8-naphthyridin-1-yl]methyl carbonate

C33H42N4O5 — CID 129274112

About cyclopentyl [2-hydroxy-7-[4-(4-naphthalen-1-ylpiperazin-1-yl)butoxy]-3,4-dihydro-2H-1,8-naphthyridin-1-yl]methyl carbonate

cyclopentyl [2-hydroxy-7-[4-(4-naphthalen-1-ylpiperazin-1-yl)butoxy]-3,4-dihydro-2H-1,8-naphthyridin-1-yl]methyl carbonate (PubChem CID 129274112) has the molecular formula C33H42N4O5 and a molecular weight of 574.72 g/mol. Its IUPAC name is cyclopentyl [2-hydroxy-7-[4-(4-naphthalen-1-ylpiperazin-1-yl)butoxy]-3,4-dihydro-2H-1,8-naphthyridin-1-yl]methyl carbonate.

Molecular Properties

• Compound Name: cyclopentyl [2-hydroxy-7-[4-(4-naphthalen-1-ylpiperazin-1-yl)butoxy]-3,4-dihydro-2H-1,8-naphthyridin-1-yl]methyl carbonate
• PubChem CID: 129274112
• Molecular Formula: C33H42N4O5
• Molecular Weight: 574.72 g/mol
• Exact Mass: 574.32
• IUPAC Name: cyclopentyl [2-hydroxy-7-[4-(4-naphthalen-1-ylpiperazin-1-yl)butoxy]-3,4-dihydro-2H-1,8-naphthyridin-1-yl]methyl carbonate
• SMILES: O=C(OCN1c2nc(OCCCCN3CCN(c4cccc5ccccc45)CC3)ccc2CCC1O)OC1CCCC1
• InChI: InChI=1S/C33H42N4O5/c38-31-17-15-26-14-16-30(34-32(26)37(31)24-41-33(39)42-27-10-2-3-11-27)40-23-6-5-18-35-19-21-36(22-20-35)29-13-7-9-25-8-1-4-12-28(25)29/h1,4,7-9,12-14,16,27,31,38H,2-3,5-6,10-11,15,17-24H2
• InChIKey: RBLSFEFBHFPQKB-UHFFFAOYSA-N
• XLogP: 5.34
• TPSA: 87.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	574.72
LogP ≤ 5	5.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of cyclopentyl [2-hydroxy-7-[4-(4-naphthalen-1-ylpiperazin-1-yl)butoxy]-3,4-dihydro-2H-1,8-naphthyridin-1-yl]methyl carbonate?

The IUPAC name of cyclopentyl [2-hydroxy-7-[4-(4-naphthalen-1-ylpiperazin-1-yl)butoxy]-3,4-dihydro-2H-1,8-naphthyridin-1-yl]methyl carbonate (CID 129274112) is cyclopentyl [2-hydroxy-7-[4-(4-naphthalen-1-ylpiperazin-1-yl)butoxy]-3,4-dihydro-2H-1,8-naphthyridin-1-yl]methyl carbonate.

What is the SMILES notation for cyclopentyl [2-hydroxy-7-[4-(4-naphthalen-1-ylpiperazin-1-yl)butoxy]-3,4-dihydro-2H-1,8-naphthyridin-1-yl]methyl carbonate?

The canonical SMILES for cyclopentyl [2-hydroxy-7-[4-(4-naphthalen-1-ylpiperazin-1-yl)butoxy]-3,4-dihydro-2H-1,8-naphthyridin-1-yl]methyl carbonate is O=C(OCN1c2nc(OCCCCN3CCN(c4cccc5ccccc45)CC3)ccc2CCC1O)OC1CCCC1.

What is the InChIKey of cyclopentyl [2-hydroxy-7-[4-(4-naphthalen-1-ylpiperazin-1-yl)butoxy]-3,4-dihydro-2H-1,8-naphthyridin-1-yl]methyl carbonate?

The InChIKey is RBLSFEFBHFPQKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H42N4O5/c38-31-17-15-26-14-16-30(34-32(26)37(31)24-41-33(39)42-27-10-2-3-11-27)40-23-6-5-18-35-19-21-36(22-20-35)29-13-7-9-25-8-1-4-12-28(25)29/h1,4,7-9,12-14,16,27,31,38H,2-3,5-6,10-11,15,17-24H2.

What are the key properties of cyclopentyl [2-hydroxy-7-[4-(4-naphthalen-1-ylpiperazin-1-yl)butoxy]-3,4-dihydro-2H-1,8-naphthyridin-1-yl]methyl carbonate?

cyclopentyl [2-hydroxy-7-[4-(4-naphthalen-1-ylpiperazin-1-yl)butoxy]-3,4-dihydro-2H-1,8-naphthyridin-1-yl]methyl carbonate has a molecular weight of 574.72 g/mol, XLogP of 5.34, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for cyclopentyl [2-hydroxy-7-[4-(4-naphthalen-1-ylpiperazin-1-yl)butoxy]-3,4-dihydro-2H-1,8-naphthyridin-1-yl]methyl carbonate is sourced from PubChem (CID 129274112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).