tert-butyl N-[11-cyclohexyl-10-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaen-7-yl]-N-ethylcarbamate

C27H39N5O4 — CID 67526491

About tert-butyl N-[11-cyclohexyl-10-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaen-7-yl]-N-ethylcarbamate

tert-butyl N-[11-cyclohexyl-10-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaen-7-yl]-N-ethylcarbamate (PubChem CID 67526491) has the molecular formula C27H39N5O4 and a molecular weight of 497.64 g/mol. Its IUPAC name is tert-butyl N-[11-cyclohexyl-10-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaen-7-yl]-N-ethylcarbamate.

Molecular Properties

• Compound Name: tert-butyl N-[11-cyclohexyl-10-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaen-7-yl]-N-ethylcarbamate
• PubChem CID: 67526491
• Molecular Formula: C27H39N5O4
• Molecular Weight: 497.64 g/mol
• Exact Mass: 497.30
• IUPAC Name: tert-butyl N-[11-cyclohexyl-10-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaen-7-yl]-N-ethylcarbamate
• SMILES: CCN(C(=O)OC(C)(C)C)c1nc2c(cc(C3CCCCC3)n2C[C@H]2COC(C)(C)O2)c2nc[nH]c12
• InChI: InChI=1S/C27H39N5O4/c1-7-31(25(33)36-26(2,3)4)24-22-21(28-16-29-22)19-13-20(17-11-9-8-10-12-17)32(23(19)30-24)14-18-15-34-27(5,6)35-18/h13,16-18H,7-12,14-15H2,1-6H3,(H,28,29)/t18-/m0/s1
• InChIKey: RVYJQNLUIDYAAF-SFHVURJKSA-N
• XLogP: 5.87
• TPSA: 94.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	497.64
LogP ≤ 5	5.87
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[11-cyclohexyl-10-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaen-7-yl]-N-ethylcarbamate?

The IUPAC name of tert-butyl N-[11-cyclohexyl-10-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaen-7-yl]-N-ethylcarbamate (CID 67526491) is tert-butyl N-[11-cyclohexyl-10-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaen-7-yl]-N-ethylcarbamate.

What is the SMILES notation for tert-butyl N-[11-cyclohexyl-10-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaen-7-yl]-N-ethylcarbamate?

The canonical SMILES for tert-butyl N-[11-cyclohexyl-10-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaen-7-yl]-N-ethylcarbamate is CCN(C(=O)OC(C)(C)C)c1nc2c(cc(C3CCCCC3)n2C[C@H]2COC(C)(C)O2)c2nc[nH]c12.

What is the InChIKey of tert-butyl N-[11-cyclohexyl-10-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaen-7-yl]-N-ethylcarbamate?

The InChIKey is RVYJQNLUIDYAAF-SFHVURJKSA-N. The full InChI is InChI=1S/C27H39N5O4/c1-7-31(25(33)36-26(2,3)4)24-22-21(28-16-29-22)19-13-20(17-11-9-8-10-12-17)32(23(19)30-24)14-18-15-34-27(5,6)35-18/h13,16-18H,7-12,14-15H2,1-6H3,(H,28,29)/t18-/m0/s1.

What are the key properties of tert-butyl N-[11-cyclohexyl-10-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaen-7-yl]-N-ethylcarbamate?

tert-butyl N-[11-cyclohexyl-10-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaen-7-yl]-N-ethylcarbamate has a molecular weight of 497.64 g/mol, XLogP of 5.87, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[11-cyclohexyl-10-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaen-7-yl]-N-ethylcarbamate is sourced from PubChem (CID 67526491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).