tert-butyl N-[3-[[(7S)-3,4-dimethoxy-7-bicyclo[4.2.0]octa-1,3,5-trienyl]methyl-methylamino]propyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]carbamate

C30H44N2O6 — CID 67350567

About tert-butyl N-[3-[[(7S)-3,4-dimethoxy-7-bicyclo[4.2.0]octa-1,3,5-trienyl]methyl-methylamino]propyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]carbamate

tert-butyl N-[3-[[(7S)-3,4-dimethoxy-7-bicyclo[4.2.0]octa-1,3,5-trienyl]methyl-methylamino]propyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]carbamate (PubChem CID 67350567) has the molecular formula C30H44N2O6 and a molecular weight of 528.69 g/mol. Its IUPAC name is tert-butyl N-[3-[[(7S)-3,4-dimethoxy-7-bicyclo[4.2.0]octa-1,3,5-trienyl]methyl-methylamino]propyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[3-[[(7S)-3,4-dimethoxy-7-bicyclo[4.2.0]octa-1,3,5-trienyl]methyl-methylamino]propyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]carbamate
• PubChem CID: 67350567
• Molecular Formula: C30H44N2O6
• Molecular Weight: 528.69 g/mol
• Exact Mass: 528.32
• IUPAC Name: tert-butyl N-[3-[[(7S)-3,4-dimethoxy-7-bicyclo[4.2.0]octa-1,3,5-trienyl]methyl-methylamino]propyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]carbamate
• SMILES: COc1ccc(CCN(CCCN(C)C[C@H]2Cc3cc(OC)c(OC)cc32)C(=O)OC(C)(C)C)cc1OC
• InChI: InChI=1S/C30H44N2O6/c1-30(2,3)38-29(33)32(15-12-21-10-11-25(34-5)26(16-21)35-6)14-9-13-31(4)20-23-17-22-18-27(36-7)28(37-8)19-24(22)23/h10-11,16,18-19,23H,9,12-15,17,20H2,1-8H3/t23-/m1/s1
• InChIKey: SXQWPVRCOTWCET-HSZRJFAPSA-N
• XLogP: 5.16
• TPSA: 69.70 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	528.69
LogP ≤ 5	5.16
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[[(7S)-3,4-dimethoxy-7-bicyclo[4.2.0]octa-1,3,5-trienyl]methyl-methylamino]propyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]carbamate?

The IUPAC name of tert-butyl N-[3-[[(7S)-3,4-dimethoxy-7-bicyclo[4.2.0]octa-1,3,5-trienyl]methyl-methylamino]propyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]carbamate (CID 67350567) is tert-butyl N-[3-[[(7S)-3,4-dimethoxy-7-bicyclo[4.2.0]octa-1,3,5-trienyl]methyl-methylamino]propyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]carbamate.

What is the SMILES notation for tert-butyl N-[3-[[(7S)-3,4-dimethoxy-7-bicyclo[4.2.0]octa-1,3,5-trienyl]methyl-methylamino]propyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]carbamate?

The canonical SMILES for tert-butyl N-[3-[[(7S)-3,4-dimethoxy-7-bicyclo[4.2.0]octa-1,3,5-trienyl]methyl-methylamino]propyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]carbamate is COc1ccc(CCN(CCCN(C)C[C@H]2Cc3cc(OC)c(OC)cc32)C(=O)OC(C)(C)C)cc1OC.

What is the InChIKey of tert-butyl N-[3-[[(7S)-3,4-dimethoxy-7-bicyclo[4.2.0]octa-1,3,5-trienyl]methyl-methylamino]propyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]carbamate?

The InChIKey is SXQWPVRCOTWCET-HSZRJFAPSA-N. The full InChI is InChI=1S/C30H44N2O6/c1-30(2,3)38-29(33)32(15-12-21-10-11-25(34-5)26(16-21)35-6)14-9-13-31(4)20-23-17-22-18-27(36-7)28(37-8)19-24(22)23/h10-11,16,18-19,23H,9,12-15,17,20H2,1-8H3/t23-/m1/s1.

What are the key properties of tert-butyl N-[3-[[(7S)-3,4-dimethoxy-7-bicyclo[4.2.0]octa-1,3,5-trienyl]methyl-methylamino]propyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]carbamate?

tert-butyl N-[3-[[(7S)-3,4-dimethoxy-7-bicyclo[4.2.0]octa-1,3,5-trienyl]methyl-methylamino]propyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]carbamate has a molecular weight of 528.69 g/mol, XLogP of 5.16, 13 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[3-[[(7S)-3,4-dimethoxy-7-bicyclo[4.2.0]octa-1,3,5-trienyl]methyl-methylamino]propyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]carbamate is sourced from PubChem (CID 67350567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).