tert-butyl N-[[6-[(4-chloro-2-propylimidazo[4,5-c]quinolin-1-yl)methyl]-5-oxaspiro[3.4]octan-2-yl]methyl]carbamate

C27H35ClN4O3 — CID 178085259

About tert-butyl N-[[6-[(4-chloro-2-propylimidazo[4,5-c]quinolin-1-yl)methyl]-5-oxaspiro[3.4]octan-2-yl]methyl]carbamate

tert-butyl N-[[6-[(4-chloro-2-propylimidazo[4,5-c]quinolin-1-yl)methyl]-5-oxaspiro[3.4]octan-2-yl]methyl]carbamate (PubChem CID 178085259) has the molecular formula C27H35ClN4O3 and a molecular weight of 499.06 g/mol. Its IUPAC name is tert-butyl N-[[6-[(4-chloro-2-propylimidazo[4,5-c]quinolin-1-yl)methyl]-5-oxaspiro[3.4]octan-2-yl]methyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[[6-[(4-chloro-2-propylimidazo[4,5-c]quinolin-1-yl)methyl]-5-oxaspiro[3.4]octan-2-yl]methyl]carbamate
• PubChem CID: 178085259
• Molecular Formula: C27H35ClN4O3
• Molecular Weight: 499.06 g/mol
• Exact Mass: 498.24
• IUPAC Name: tert-butyl N-[[6-[(4-chloro-2-propylimidazo[4,5-c]quinolin-1-yl)methyl]-5-oxaspiro[3.4]octan-2-yl]methyl]carbamate
• SMILES: CCCc1nc2c(Cl)nc3ccccc3c2n1CC1CCC2(CC(CNC(=O)OC(C)(C)C)C2)O1
• InChI: InChI=1S/C27H35ClN4O3/c1-5-8-21-31-22-23(19-9-6-7-10-20(19)30-24(22)28)32(21)16-18-11-12-27(34-18)13-17(14-27)15-29-25(33)35-26(2,3)4/h6-7,9-10,17-18H,5,8,11-16H2,1-4H3,(H,29,33)
• InChIKey: YUCRSJVWIMQKJW-UHFFFAOYSA-N
• XLogP: 6.04
• TPSA: 78.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	499.06
LogP ≤ 5	6.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[6-[(4-chloro-2-propylimidazo[4,5-c]quinolin-1-yl)methyl]-5-oxaspiro[3.4]octan-2-yl]methyl]carbamate?

The IUPAC name of tert-butyl N-[[6-[(4-chloro-2-propylimidazo[4,5-c]quinolin-1-yl)methyl]-5-oxaspiro[3.4]octan-2-yl]methyl]carbamate (CID 178085259) is tert-butyl N-[[6-[(4-chloro-2-propylimidazo[4,5-c]quinolin-1-yl)methyl]-5-oxaspiro[3.4]octan-2-yl]methyl]carbamate.

What is the SMILES notation for tert-butyl N-[[6-[(4-chloro-2-propylimidazo[4,5-c]quinolin-1-yl)methyl]-5-oxaspiro[3.4]octan-2-yl]methyl]carbamate?

The canonical SMILES for tert-butyl N-[[6-[(4-chloro-2-propylimidazo[4,5-c]quinolin-1-yl)methyl]-5-oxaspiro[3.4]octan-2-yl]methyl]carbamate is CCCc1nc2c(Cl)nc3ccccc3c2n1CC1CCC2(CC(CNC(=O)OC(C)(C)C)C2)O1.

What is the InChIKey of tert-butyl N-[[6-[(4-chloro-2-propylimidazo[4,5-c]quinolin-1-yl)methyl]-5-oxaspiro[3.4]octan-2-yl]methyl]carbamate?

The InChIKey is YUCRSJVWIMQKJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35ClN4O3/c1-5-8-21-31-22-23(19-9-6-7-10-20(19)30-24(22)28)32(21)16-18-11-12-27(34-18)13-17(14-27)15-29-25(33)35-26(2,3)4/h6-7,9-10,17-18H,5,8,11-16H2,1-4H3,(H,29,33).

What are the key properties of tert-butyl N-[[6-[(4-chloro-2-propylimidazo[4,5-c]quinolin-1-yl)methyl]-5-oxaspiro[3.4]octan-2-yl]methyl]carbamate?

tert-butyl N-[[6-[(4-chloro-2-propylimidazo[4,5-c]quinolin-1-yl)methyl]-5-oxaspiro[3.4]octan-2-yl]methyl]carbamate has a molecular weight of 499.06 g/mol, XLogP of 6.04, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[[6-[(4-chloro-2-propylimidazo[4,5-c]quinolin-1-yl)methyl]-5-oxaspiro[3.4]octan-2-yl]methyl]carbamate is sourced from PubChem (CID 178085259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).