N-(2-cyanoethyl)-N-(4-ethoxyphenyl)-4-methyl-1,3,8-triazatricyclo[7.5.0.02,7]tetradeca-2,4,6,8-tetraene-6-carboxamide

C24H27N5O2 — CID 56572809

IUPACN-(2-cyanoethyl)-N-(4-ethoxyphenyl)-4-methyl-1,3,8-triazatricyclo[7.5.0.02,7]tetradeca-2,4,6,8-tetraene-6-carboxamide
SMILESCCOc1ccc(N(CCC#N)C(=O)c2cc(C)nc3c2nc2n3CCCCC2)cc1
InChIInChI=1S/C24H27N5O2/c1-3-31-19-11-9-18(10-12-19)28(15-7-13-25)24(30)20-16-17(2)26-23-22(20)27-21-8-5-4-6-14-29(21)23/h9-12,16H,3-8,14-15H2,1-2H3
InChIKeyRLJNLCGGUMQUFX-UHFFFAOYSA-N
MW417.51 g/mol
LogP4.43
Rot. Bonds6

About N-(2-cyanoethyl)-N-(4-ethoxyphenyl)-4-methyl-1,3,8-triazatricyclo[7.5.0.02,7]tetradeca-2,4,6,8-tetraene-6-carboxamide

N-(2-cyanoethyl)-N-(4-ethoxyphenyl)-4-methyl-1,3,8-triazatricyclo[7.5.0.02,7]tetradeca-2,4,6,8-tetraene-6-carboxamide (PubChem CID 56572809) has the molecular formula C24H27N5O2 and a molecular weight of 417.51 g/mol. Its IUPAC name is N-(2-cyanoethyl)-N-(4-ethoxyphenyl)-4-methyl-1,3,8-triazatricyclo[7.5.0.02,7]tetradeca-2,4,6,8-tetraene-6-carboxamide.

Molecular Properties

Compound NameN-(2-cyanoethyl)-N-(4-ethoxyphenyl)-4-methyl-1,3,8-triazatricyclo[7.5.0.02,7]tetradeca-2,4,6,8-tetraene-6-carboxamide
PubChem CID56572809
Molecular FormulaC24H27N5O2
Molecular Weight417.51 g/mol
Exact Mass417.22
IUPAC NameN-(2-cyanoethyl)-N-(4-ethoxyphenyl)-4-methyl-1,3,8-triazatricyclo[7.5.0.02,7]tetradeca-2,4,6,8-tetraene-6-carboxamide
SMILESCCOc1ccc(N(CCC#N)C(=O)c2cc(C)nc3c2nc2n3CCCCC2)cc1
InChIInChI=1S/C24H27N5O2/c1-3-31-19-11-9-18(10-12-19)28(15-7-13-25)24(30)20-16-17(2)26-23-22(20)27-21-8-5-4-6-14-29(21)23/h9-12,16H,3-8,14-15H2,1-2H3
InChIKeyRLJNLCGGUMQUFX-UHFFFAOYSA-N
XLogP4.43
TPSA84.04 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.51
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(2-cyanoethyl)-N-(4-ethoxyphenyl)-4-methyl-1,3,8-triazatricyclo[7.5.0.02,7]tetradeca-2,4,6,8-tetraene-6-carboxamide?
The IUPAC name of N-(2-cyanoethyl)-N-(4-ethoxyphenyl)-4-methyl-1,3,8-triazatricyclo[7.5.0.02,7]tetradeca-2,4,6,8-tetraene-6-carboxamide (CID 56572809) is N-(2-cyanoethyl)-N-(4-ethoxyphenyl)-4-methyl-1,3,8-triazatricyclo[7.5.0.02,7]tetradeca-2,4,6,8-tetraene-6-carboxamide.
What is the SMILES notation for N-(2-cyanoethyl)-N-(4-ethoxyphenyl)-4-methyl-1,3,8-triazatricyclo[7.5.0.02,7]tetradeca-2,4,6,8-tetraene-6-carboxamide?
The canonical SMILES for N-(2-cyanoethyl)-N-(4-ethoxyphenyl)-4-methyl-1,3,8-triazatricyclo[7.5.0.02,7]tetradeca-2,4,6,8-tetraene-6-carboxamide is CCOc1ccc(N(CCC#N)C(=O)c2cc(C)nc3c2nc2n3CCCCC2)cc1.
What is the InChIKey of N-(2-cyanoethyl)-N-(4-ethoxyphenyl)-4-methyl-1,3,8-triazatricyclo[7.5.0.02,7]tetradeca-2,4,6,8-tetraene-6-carboxamide?
The InChIKey is RLJNLCGGUMQUFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N5O2/c1-3-31-19-11-9-18(10-12-19)28(15-7-13-25)24(30)20-16-17(2)26-23-22(20)27-21-8-5-4-6-14-29(21)23/h9-12,16H,3-8,14-15H2,1-2H3.
What are the key properties of N-(2-cyanoethyl)-N-(4-ethoxyphenyl)-4-methyl-1,3,8-triazatricyclo[7.5.0.02,7]tetradeca-2,4,6,8-tetraene-6-carboxamide?
N-(2-cyanoethyl)-N-(4-ethoxyphenyl)-4-methyl-1,3,8-triazatricyclo[7.5.0.02,7]tetradeca-2,4,6,8-tetraene-6-carboxamide has a molecular weight of 417.51 g/mol, XLogP of 4.43, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyanoethyl)-N-(4-ethoxyphenyl)-4-methyl-1,3,8-triazatricyclo[7.5.0.02,7]tetradeca-2,4,6,8-tetraene-6-carboxamide is sourced from PubChem (CID 56572809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).