[3-[3-methyl-7-(methylamino)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-11-yl]phenyl]methyl N-(2-hydroxyethyl)-N-methylcarbamate

C21H24N6O3 — CID 68687718

IUPAC[3-[3-methyl-7-(methylamino)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-11-yl]phenyl]methyl N-(2-hydroxyethyl)-N-methylcarbamate
SMILESCNc1nc2[nH]c(-c3cccc(COC(=O)N(C)CCO)c3)cc2c2c1ncn2C
InChIInChI=1S/C21H24N6O3/c1-22-20-17-18(27(3)12-23-17)15-10-16(24-19(15)25-20)14-6-4-5-13(9-14)11-30-21(29)26(2)7-8-28/h4-6,9-10,12,28H,7-8,11H2,1-3H3,(H2,22,24,25)
InChIKeySBJYCWSKRHRBEM-UHFFFAOYSA-N
MW408.46 g/mol
LogP2.72
Rot. Bonds6

About [3-[3-methyl-7-(methylamino)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-11-yl]phenyl]methyl N-(2-hydroxyethyl)-N-methylcarbamate

[3-[3-methyl-7-(methylamino)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-11-yl]phenyl]methyl N-(2-hydroxyethyl)-N-methylcarbamate (PubChem CID 68687718) has the molecular formula C21H24N6O3 and a molecular weight of 408.46 g/mol. Its IUPAC name is [3-[3-methyl-7-(methylamino)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-11-yl]phenyl]methyl N-(2-hydroxyethyl)-N-methylcarbamate.

Molecular Properties

Compound Name[3-[3-methyl-7-(methylamino)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-11-yl]phenyl]methyl N-(2-hydroxyethyl)-N-methylcarbamate
PubChem CID68687718
Molecular FormulaC21H24N6O3
Molecular Weight408.46 g/mol
Exact Mass408.19
IUPAC Name[3-[3-methyl-7-(methylamino)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-11-yl]phenyl]methyl N-(2-hydroxyethyl)-N-methylcarbamate
SMILESCNc1nc2[nH]c(-c3cccc(COC(=O)N(C)CCO)c3)cc2c2c1ncn2C
InChIInChI=1S/C21H24N6O3/c1-22-20-17-18(27(3)12-23-17)15-10-16(24-19(15)25-20)14-6-4-5-13(9-14)11-30-21(29)26(2)7-8-28/h4-6,9-10,12,28H,7-8,11H2,1-3H3,(H2,22,24,25)
InChIKeySBJYCWSKRHRBEM-UHFFFAOYSA-N
XLogP2.72
TPSA108.30 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.46
LogP ≤ 52.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze [3-[3-methyl-7-(methylamino)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-11-yl]phenyl]methyl N-(2-hydroxyethyl)-N-methylcarbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [3-[3-methyl-7-(methylamino)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-11-yl]phenyl]methyl N-(2-hydroxyethyl)-N-methylcarbamate?
The IUPAC name of [3-[3-methyl-7-(methylamino)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-11-yl]phenyl]methyl N-(2-hydroxyethyl)-N-methylcarbamate (CID 68687718) is [3-[3-methyl-7-(methylamino)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-11-yl]phenyl]methyl N-(2-hydroxyethyl)-N-methylcarbamate.
What is the SMILES notation for [3-[3-methyl-7-(methylamino)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-11-yl]phenyl]methyl N-(2-hydroxyethyl)-N-methylcarbamate?
The canonical SMILES for [3-[3-methyl-7-(methylamino)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-11-yl]phenyl]methyl N-(2-hydroxyethyl)-N-methylcarbamate is CNc1nc2[nH]c(-c3cccc(COC(=O)N(C)CCO)c3)cc2c2c1ncn2C.
What is the InChIKey of [3-[3-methyl-7-(methylamino)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-11-yl]phenyl]methyl N-(2-hydroxyethyl)-N-methylcarbamate?
The InChIKey is SBJYCWSKRHRBEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N6O3/c1-22-20-17-18(27(3)12-23-17)15-10-16(24-19(15)25-20)14-6-4-5-13(9-14)11-30-21(29)26(2)7-8-28/h4-6,9-10,12,28H,7-8,11H2,1-3H3,(H2,22,24,25).
What are the key properties of [3-[3-methyl-7-(methylamino)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-11-yl]phenyl]methyl N-(2-hydroxyethyl)-N-methylcarbamate?
[3-[3-methyl-7-(methylamino)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-11-yl]phenyl]methyl N-(2-hydroxyethyl)-N-methylcarbamate has a molecular weight of 408.46 g/mol, XLogP of 2.72, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[3-methyl-7-(methylamino)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-11-yl]phenyl]methyl N-(2-hydroxyethyl)-N-methylcarbamate is sourced from PubChem (CID 68687718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).