tert-butyl N-[[2-(2,2-dimethylpropanoylamino)-6-[4-(4-naphthalen-1-ylpiperazin-1-yl)butoxy]-3-pyridinyl]methyl]carbamate

C34H47N5O4 — CID 69418493

About tert-butyl N-[[2-(2,2-dimethylpropanoylamino)-6-[4-(4-naphthalen-1-ylpiperazin-1-yl)butoxy]-3-pyridinyl]methyl]carbamate

tert-butyl N-[[2-(2,2-dimethylpropanoylamino)-6-[4-(4-naphthalen-1-ylpiperazin-1-yl)butoxy]-3-pyridinyl]methyl]carbamate (PubChem CID 69418493) has the molecular formula C34H47N5O4 and a molecular weight of 589.78 g/mol. Its IUPAC name is tert-butyl N-[[2-(2,2-dimethylpropanoylamino)-6-[4-(4-naphthalen-1-ylpiperazin-1-yl)butoxy]-3-pyridinyl]methyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[[2-(2,2-dimethylpropanoylamino)-6-[4-(4-naphthalen-1-ylpiperazin-1-yl)butoxy]-3-pyridinyl]methyl]carbamate
• PubChem CID: 69418493
• Molecular Formula: C34H47N5O4
• Molecular Weight: 589.78 g/mol
• Exact Mass: 589.36
• IUPAC Name: tert-butyl N-[[2-(2,2-dimethylpropanoylamino)-6-[4-(4-naphthalen-1-ylpiperazin-1-yl)butoxy]-3-pyridinyl]methyl]carbamate
• SMILES: CC(C)(C)OC(=O)NCc1ccc(OCCCCN2CCN(c3cccc4ccccc34)CC2)nc1NC(=O)C(C)(C)C
• InChI: InChI=1S/C34H47N5O4/c1-33(2,3)31(40)37-30-26(24-35-32(41)43-34(4,5)6)16-17-29(36-30)42-23-10-9-18-38-19-21-39(22-20-38)28-15-11-13-25-12-7-8-14-27(25)28/h7-8,11-17H,9-10,18-24H2,1-6H3,(H,35,41)(H,36,37,40)
• InChIKey: QXMBYKFATYRMPG-UHFFFAOYSA-N
• XLogP: 6.23
• TPSA: 96.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	589.78
LogP ≤ 5	6.23
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[2-(2,2-dimethylpropanoylamino)-6-[4-(4-naphthalen-1-ylpiperazin-1-yl)butoxy]-3-pyridinyl]methyl]carbamate?

The IUPAC name of tert-butyl N-[[2-(2,2-dimethylpropanoylamino)-6-[4-(4-naphthalen-1-ylpiperazin-1-yl)butoxy]-3-pyridinyl]methyl]carbamate (CID 69418493) is tert-butyl N-[[2-(2,2-dimethylpropanoylamino)-6-[4-(4-naphthalen-1-ylpiperazin-1-yl)butoxy]-3-pyridinyl]methyl]carbamate.

What is the SMILES notation for tert-butyl N-[[2-(2,2-dimethylpropanoylamino)-6-[4-(4-naphthalen-1-ylpiperazin-1-yl)butoxy]-3-pyridinyl]methyl]carbamate?

The canonical SMILES for tert-butyl N-[[2-(2,2-dimethylpropanoylamino)-6-[4-(4-naphthalen-1-ylpiperazin-1-yl)butoxy]-3-pyridinyl]methyl]carbamate is CC(C)(C)OC(=O)NCc1ccc(OCCCCN2CCN(c3cccc4ccccc34)CC2)nc1NC(=O)C(C)(C)C.

What is the InChIKey of tert-butyl N-[[2-(2,2-dimethylpropanoylamino)-6-[4-(4-naphthalen-1-ylpiperazin-1-yl)butoxy]-3-pyridinyl]methyl]carbamate?

The InChIKey is QXMBYKFATYRMPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H47N5O4/c1-33(2,3)31(40)37-30-26(24-35-32(41)43-34(4,5)6)16-17-29(36-30)42-23-10-9-18-38-19-21-39(22-20-38)28-15-11-13-25-12-7-8-14-27(25)28/h7-8,11-17H,9-10,18-24H2,1-6H3,(H,35,41)(H,36,37,40).

What are the key properties of tert-butyl N-[[2-(2,2-dimethylpropanoylamino)-6-[4-(4-naphthalen-1-ylpiperazin-1-yl)butoxy]-3-pyridinyl]methyl]carbamate?

tert-butyl N-[[2-(2,2-dimethylpropanoylamino)-6-[4-(4-naphthalen-1-ylpiperazin-1-yl)butoxy]-3-pyridinyl]methyl]carbamate has a molecular weight of 589.78 g/mol, XLogP of 6.23, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[[2-(2,2-dimethylpropanoylamino)-6-[4-(4-naphthalen-1-ylpiperazin-1-yl)butoxy]-3-pyridinyl]methyl]carbamate is sourced from PubChem (CID 69418493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).