benzyl N-[2-(4-methyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-11-yl)-2-oxoethyl]carbamate

C20H21N5O3 — CID 73168968

IUPACbenzyl N-[2-(4-methyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-11-yl)-2-oxoethyl]carbamate
SMILESCc1cc2ncc3c(n2n1)CCN(C(=O)CNC(=O)OCc1ccccc1)C3
InChIInChI=1S/C20H21N5O3/c1-14-9-18-21-10-16-12-24(8-7-17(16)25(18)23-14)19(26)11-22-20(27)28-13-15-5-3-2-4-6-15/h2-6,9-10H,7-8,11-13H2,1H3,(H,22,27)
InChIKeyUNOBXXFMBFVWRK-UHFFFAOYSA-N
MW379.42 g/mol
LogP1.85
Rot. Bonds4

About benzyl N-[2-(4-methyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-11-yl)-2-oxoethyl]carbamate

benzyl N-[2-(4-methyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-11-yl)-2-oxoethyl]carbamate (PubChem CID 73168968) has the molecular formula C20H21N5O3 and a molecular weight of 379.42 g/mol. Its IUPAC name is benzyl N-[2-(4-methyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-11-yl)-2-oxoethyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[2-(4-methyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-11-yl)-2-oxoethyl]carbamate
PubChem CID73168968
Molecular FormulaC20H21N5O3
Molecular Weight379.42 g/mol
Exact Mass379.16
IUPAC Namebenzyl N-[2-(4-methyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-11-yl)-2-oxoethyl]carbamate
SMILESCc1cc2ncc3c(n2n1)CCN(C(=O)CNC(=O)OCc1ccccc1)C3
InChIInChI=1S/C20H21N5O3/c1-14-9-18-21-10-16-12-24(8-7-17(16)25(18)23-14)19(26)11-22-20(27)28-13-15-5-3-2-4-6-15/h2-6,9-10H,7-8,11-13H2,1H3,(H,22,27)
InChIKeyUNOBXXFMBFVWRK-UHFFFAOYSA-N
XLogP1.85
TPSA88.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.42
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze benzyl N-[2-(4-methyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-11-yl)-2-oxoethyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of benzyl N-[2-(4-methyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-11-yl)-2-oxoethyl]carbamate?
The IUPAC name of benzyl N-[2-(4-methyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-11-yl)-2-oxoethyl]carbamate (CID 73168968) is benzyl N-[2-(4-methyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-11-yl)-2-oxoethyl]carbamate.
What is the SMILES notation for benzyl N-[2-(4-methyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-11-yl)-2-oxoethyl]carbamate?
The canonical SMILES for benzyl N-[2-(4-methyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-11-yl)-2-oxoethyl]carbamate is Cc1cc2ncc3c(n2n1)CCN(C(=O)CNC(=O)OCc1ccccc1)C3.
What is the InChIKey of benzyl N-[2-(4-methyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-11-yl)-2-oxoethyl]carbamate?
The InChIKey is UNOBXXFMBFVWRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N5O3/c1-14-9-18-21-10-16-12-24(8-7-17(16)25(18)23-14)19(26)11-22-20(27)28-13-15-5-3-2-4-6-15/h2-6,9-10H,7-8,11-13H2,1H3,(H,22,27).
What are the key properties of benzyl N-[2-(4-methyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-11-yl)-2-oxoethyl]carbamate?
benzyl N-[2-(4-methyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-11-yl)-2-oxoethyl]carbamate has a molecular weight of 379.42 g/mol, XLogP of 1.85, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[2-(4-methyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-11-yl)-2-oxoethyl]carbamate is sourced from PubChem (CID 73168968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).