(12-methyl-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

About (12-methyl-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-methyl-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 176594430) has the molecular formula C26H44N4O7 and a molecular weight of 524.66 g/mol. Its IUPAC name is (12-methyl-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-methyl-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	176594430
Molecular Formula	C26H44N4O7
Molecular Weight	524.66 g/mol
Exact Mass	524.32
IUPAC Name	(12-methyl-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)c3CCC21
InChI	InChI=1S/C26H44N4O7/c1-19(2)25(31)8-10-33-12-14-35-16-17-36-15-13-34-11-9-27-26(32)37-18-22-20-4-6-23-24(7-5-21(20)22)30(3)29-28-23/h19-22H,4-18H2,1-3H3,(H,27,32)
InChIKey	RYQXGHYPWXAZNU-UHFFFAOYSA-N
XLogP	1.96
TPSA	123.03 Å²
H-Bond Donors	1
H-Bond Acceptors	10
Rotatable Bonds	18
Heavy Atoms	37
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	524.66
LogP ≤ 5	1.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (12-methyl-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-methyl-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 176594430) is (12-methyl-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-methyl-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-methyl-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)c3CCC21.

What is the InChIKey of (12-methyl-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 RYQXGHYPWXAZNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H44N4O7/c1-19(2)25(31)8-10-33-12-14-35-16-17-36-15-13-34-11-9-27-26(32)37-18-22-20-4-6-23-24(7-5-21(20)22)30(3)29-28-23/h19-22H,4-18H2,1-3H3,(H,27,32).

What are the key properties of (12-methyl-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-methyl-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 524.66 g/mol, XLogP of 1.96, 18 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (12-methyl-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 176594430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).