[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-cyclopropylcarbamate

C21H22N6O2 — CID 67526822

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-cyclopropylcarbamate
SMILESCNc1nc2[nH]c(-c3cccc(COC(=O)NC4CC4)c3)cc2c2c1ncn2C
InChIInChI=1S/C21H22N6O2/c1-22-20-17-18(27(2)11-23-17)15-9-16(25-19(15)26-20)13-5-3-4-12(8-13)10-29-21(28)24-14-6-7-14/h3-5,8-9,11,14H,6-7,10H2,1-2H3,(H,24,28)(H2,22,25,26)
InChIKeyGTNHKELLIYPGSM-UHFFFAOYSA-N
MW390.45 g/mol
LogP3.55
Rot. Bonds5

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-cyclopropylcarbamate

[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-cyclopropylcarbamate (PubChem CID 67526822) has the molecular formula C21H22N6O2 and a molecular weight of 390.45 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-cyclopropylcarbamate.

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-cyclopropylcarbamate
PubChem CID67526822
Molecular FormulaC21H22N6O2
Molecular Weight390.45 g/mol
Exact Mass390.18
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-cyclopropylcarbamate
SMILESCNc1nc2[nH]c(-c3cccc(COC(=O)NC4CC4)c3)cc2c2c1ncn2C
InChIInChI=1S/C21H22N6O2/c1-22-20-17-18(27(2)11-23-17)15-9-16(25-19(15)26-20)13-5-3-4-12(8-13)10-29-21(28)24-14-6-7-14/h3-5,8-9,11,14H,6-7,10H2,1-2H3,(H,24,28)(H2,22,25,26)
InChIKeyGTNHKELLIYPGSM-UHFFFAOYSA-N
XLogP3.55
TPSA96.86 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.45
LogP ≤ 53.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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-cyclopropylcarbamate 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-cyclopropylcarbamate?
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-cyclopropylcarbamate (CID 67526822) 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-cyclopropylcarbamate.
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-cyclopropylcarbamate?
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-cyclopropylcarbamate is CNc1nc2[nH]c(-c3cccc(COC(=O)NC4CC4)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-cyclopropylcarbamate?
The InChIKey is GTNHKELLIYPGSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N6O2/c1-22-20-17-18(27(2)11-23-17)15-9-16(25-19(15)26-20)13-5-3-4-12(8-13)10-29-21(28)24-14-6-7-14/h3-5,8-9,11,14H,6-7,10H2,1-2H3,(H,24,28)(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-cyclopropylcarbamate?
[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-cyclopropylcarbamate has a molecular weight of 390.45 g/mol, XLogP of 3.55, 5 rotatable bonds, 3 hydrogen bond donors, and 6 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-cyclopropylcarbamate is sourced from PubChem (CID 67526822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).