(12-propan-2-yl-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-dien-5-yl)methyl N-[2-[2-[2-[2-(4-methyl-3-oxopentoxy)ethoxy]ethoxy]ethoxy]ethyl]carbamate

C28H48N4O7 — CID 134572748

About (12-propan-2-yl-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-dien-5-yl)methyl N-[2-[2-[2-[2-(4-methyl-3-oxopentoxy)ethoxy]ethoxy]ethoxy]ethyl]carbamate

(12-propan-2-yl-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-dien-5-yl)methyl N-[2-[2-[2-[2-(4-methyl-3-oxopentoxy)ethoxy]ethoxy]ethoxy]ethyl]carbamate (PubChem CID 134572748) has the molecular formula C28H48N4O7 and a molecular weight of 552.71 g/mol. Its IUPAC name is (12-propan-2-yl-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-dien-5-yl)methyl N-[2-[2-[2-[2-(4-methyl-3-oxopentoxy)ethoxy]ethoxy]ethoxy]ethyl]carbamate.

Molecular Properties

• Compound Name: (12-propan-2-yl-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-dien-5-yl)methyl N-[2-[2-[2-[2-(4-methyl-3-oxopentoxy)ethoxy]ethoxy]ethoxy]ethyl]carbamate
• PubChem CID: 134572748
• Molecular Formula: C28H48N4O7
• Molecular Weight: 552.71 g/mol
• Exact Mass: 552.35
• IUPAC Name: (12-propan-2-yl-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-dien-5-yl)methyl N-[2-[2-[2-[2-(4-methyl-3-oxopentoxy)ethoxy]ethoxy]ethoxy]ethyl]carbamate
• SMILES: CC(C)C(=O)CCOCCOCCOCCOCCNC(=O)OCC1C2CCc3nnn(C(C)C)c3CCC21
• InChI: InChI=1S/C28H48N4O7/c1-20(2)27(33)9-11-35-13-15-37-17-18-38-16-14-36-12-10-29-28(34)39-19-24-22-5-7-25-26(8-6-23(22)24)32(21(3)4)31-30-25/h20-24H,5-19H2,1-4H3,(H,29,34)
• InChIKey: REWNGHWXIHCVDH-UHFFFAOYSA-N
• XLogP: 3.01
• TPSA: 123.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 19
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	552.71
LogP ≤ 5	3.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (12-propan-2-yl-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-dien-5-yl)methyl N-[2-[2-[2-[2-(4-methyl-3-oxopentoxy)ethoxy]ethoxy]ethoxy]ethyl]carbamate?

The IUPAC name of (12-propan-2-yl-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-dien-5-yl)methyl N-[2-[2-[2-[2-(4-methyl-3-oxopentoxy)ethoxy]ethoxy]ethoxy]ethyl]carbamate (CID 134572748) is (12-propan-2-yl-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-dien-5-yl)methyl N-[2-[2-[2-[2-(4-methyl-3-oxopentoxy)ethoxy]ethoxy]ethoxy]ethyl]carbamate.

What is the SMILES notation for (12-propan-2-yl-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-dien-5-yl)methyl N-[2-[2-[2-[2-(4-methyl-3-oxopentoxy)ethoxy]ethoxy]ethoxy]ethyl]carbamate?

The canonical SMILES for (12-propan-2-yl-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-dien-5-yl)methyl N-[2-[2-[2-[2-(4-methyl-3-oxopentoxy)ethoxy]ethoxy]ethoxy]ethyl]carbamate is CC(C)C(=O)CCOCCOCCOCCOCCNC(=O)OCC1C2CCc3nnn(C(C)C)c3CCC21.

What is the InChIKey of (12-propan-2-yl-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-dien-5-yl)methyl N-[2-[2-[2-[2-(4-methyl-3-oxopentoxy)ethoxy]ethoxy]ethoxy]ethyl]carbamate?

The InChIKey is REWNGHWXIHCVDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H48N4O7/c1-20(2)27(33)9-11-35-13-15-37-17-18-38-16-14-36-12-10-29-28(34)39-19-24-22-5-7-25-26(8-6-23(22)24)32(21(3)4)31-30-25/h20-24H,5-19H2,1-4H3,(H,29,34).

What are the key properties of (12-propan-2-yl-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-dien-5-yl)methyl N-[2-[2-[2-[2-(4-methyl-3-oxopentoxy)ethoxy]ethoxy]ethoxy]ethyl]carbamate?

(12-propan-2-yl-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-dien-5-yl)methyl N-[2-[2-[2-[2-(4-methyl-3-oxopentoxy)ethoxy]ethoxy]ethoxy]ethyl]carbamate has a molecular weight of 552.71 g/mol, XLogP of 3.01, 19 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (12-propan-2-yl-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-dien-5-yl)methyl N-[2-[2-[2-[2-(4-methyl-3-oxopentoxy)ethoxy]ethoxy]ethoxy]ethyl]carbamate is sourced from PubChem (CID 134572748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).