[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-methoxyethyl)carbamate

C21H24N6O3 — CID 67525812

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-methoxyethyl)carbamate
SMILESCNc1nc2[nH]c(-c3cccc(COC(=O)NCCOC)c3)cc2c2c1ncn2C
InChIInChI=1S/C21H24N6O3/c1-22-20-17-18(27(2)12-24-17)15-10-16(25-19(15)26-20)14-6-4-5-13(9-14)11-30-21(28)23-7-8-29-3/h4-6,9-10,12H,7-8,11H2,1-3H3,(H,23,28)(H2,22,25,26)
InChIKeyLDIKQKZNTISVRU-UHFFFAOYSA-N
MW408.46 g/mol
LogP3.03
Rot. Bonds7

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-methoxyethyl)carbamate

[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-methoxyethyl)carbamate (PubChem CID 67525812) 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-methoxyethyl)carbamate.

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-methoxyethyl)carbamate
PubChem CID67525812
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-methoxyethyl)carbamate
SMILESCNc1nc2[nH]c(-c3cccc(COC(=O)NCCOC)c3)cc2c2c1ncn2C
InChIInChI=1S/C21H24N6O3/c1-22-20-17-18(27(2)12-24-17)15-10-16(25-19(15)26-20)14-6-4-5-13(9-14)11-30-21(28)23-7-8-29-3/h4-6,9-10,12H,7-8,11H2,1-3H3,(H,23,28)(H2,22,25,26)
InChIKeyLDIKQKZNTISVRU-UHFFFAOYSA-N
XLogP3.03
TPSA106.09 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.46
LogP ≤ 53.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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-methoxyethyl)carbamate with MolForge

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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-methoxyethyl)carbamate?
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-methoxyethyl)carbamate (CID 67525812) 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-methoxyethyl)carbamate.
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-methoxyethyl)carbamate?
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-methoxyethyl)carbamate is CNc1nc2[nH]c(-c3cccc(COC(=O)NCCOC)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-methoxyethyl)carbamate?
The InChIKey is LDIKQKZNTISVRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N6O3/c1-22-20-17-18(27(2)12-24-17)15-10-16(25-19(15)26-20)14-6-4-5-13(9-14)11-30-21(28)23-7-8-29-3/h4-6,9-10,12H,7-8,11H2,1-3H3,(H,23,28)(H2,22,25,26).
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-methoxyethyl)carbamate?
[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-methoxyethyl)carbamate has a molecular weight of 408.46 g/mol, XLogP of 3.03, 7 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-methoxyethyl)carbamate is sourced from PubChem (CID 67525812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).