11-benzyl-N-[2-(4-methoxyphenyl)ethyl]-1,8,11-triazatetracyclo[7.6.0.02,7.010,14]pentadeca-2,4,6,8-tetraene-12-carboxamide

C29H30N4O2 — CID 23641190

IUPAC11-benzyl-N-[2-(4-methoxyphenyl)ethyl]-1,8,11-triazatetracyclo[7.6.0.02,7.010,14]pentadeca-2,4,6,8-tetraene-12-carboxamide
SMILESCOc1ccc(CCNC(=O)C2CC3Cn4c(nc5ccccc54)C3N2Cc2ccccc2)cc1
InChIInChI=1S/C29H30N4O2/c1-35-23-13-11-20(12-14-23)15-16-30-29(34)26-17-22-19-33-25-10-6-5-9-24(25)31-28(33)27(22)32(26)18-21-7-3-2-4-8-21/h2-14,22,26-27H,15-19H2,1H3,(H,30,34)
InChIKeyHOCVPBZRBCNOGJ-UHFFFAOYSA-N
MW466.59 g/mol
LogP4.35
Rot. Bonds7

About 11-benzyl-N-[2-(4-methoxyphenyl)ethyl]-1,8,11-triazatetracyclo[7.6.0.02,7.010,14]pentadeca-2,4,6,8-tetraene-12-carboxamide

11-benzyl-N-[2-(4-methoxyphenyl)ethyl]-1,8,11-triazatetracyclo[7.6.0.02,7.010,14]pentadeca-2,4,6,8-tetraene-12-carboxamide (PubChem CID 23641190) has the molecular formula C29H30N4O2 and a molecular weight of 466.59 g/mol. Its IUPAC name is 11-benzyl-N-[2-(4-methoxyphenyl)ethyl]-1,8,11-triazatetracyclo[7.6.0.02,7.010,14]pentadeca-2,4,6,8-tetraene-12-carboxamide.

Molecular Properties

Compound Name11-benzyl-N-[2-(4-methoxyphenyl)ethyl]-1,8,11-triazatetracyclo[7.6.0.02,7.010,14]pentadeca-2,4,6,8-tetraene-12-carboxamide
PubChem CID23641190
Molecular FormulaC29H30N4O2
Molecular Weight466.59 g/mol
Exact Mass466.24
IUPAC Name11-benzyl-N-[2-(4-methoxyphenyl)ethyl]-1,8,11-triazatetracyclo[7.6.0.02,7.010,14]pentadeca-2,4,6,8-tetraene-12-carboxamide
SMILESCOc1ccc(CCNC(=O)C2CC3Cn4c(nc5ccccc54)C3N2Cc2ccccc2)cc1
InChIInChI=1S/C29H30N4O2/c1-35-23-13-11-20(12-14-23)15-16-30-29(34)26-17-22-19-33-25-10-6-5-9-24(25)31-28(33)27(22)32(26)18-21-7-3-2-4-8-21/h2-14,22,26-27H,15-19H2,1H3,(H,30,34)
InChIKeyHOCVPBZRBCNOGJ-UHFFFAOYSA-N
XLogP4.35
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.59
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 11-benzyl-N-[2-(4-methoxyphenyl)ethyl]-1,8,11-triazatetracyclo[7.6.0.02,7.010,14]pentadeca-2,4,6,8-tetraene-12-carboxamide with MolForge

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Related Compounds

N-(2-methoxyethyl)-11-methyl-1,8,11-triazatetracyclo[7.6.0.02,7.010,14]pentadeca-2,4,6,8-tetraene-12-carboxamide
CID 16746095
1-benzyl-N-[2-(4-methoxyphenyl)ethyl]-5-oxopyrrolidine-3-carboxamide
CID 18074627
(2S,4S)-1-[(4-chlorophenyl)methyl]-4-[(4-methoxyphenyl)methylamino]-N-(2-phenylethyl)pyrrolidine-2-carboxamide
CID 135307015
7-methyl-N-(2-thiophen-2-ylethyl)-2,7,10-triazapentacyclo[9.8.0.02,9.04,8.013,18]nonadeca-1(19),9,11,13,15,17-hexaene-6-carboxamide
CID 16746077
(2S,4S)-1-[(2-methoxyphenyl)methyl]-4-[(4-methoxyphenyl)methylamino]-N-(2-phenylethyl)pyrrolidine-2-carboxamide
CID 135307082
trans-(1R,2R)-N-[2-(4-methoxyphenyl)ethyl]-2-phenylcyclopropane-1-carboxamide
CID 896868
(3S)-1-[(4-methoxyphenyl)methyl]-5-oxo-N-(3-phenylpropyl)pyrrolidine-3-carboxamide
CID 93017903
1-(1,3-benzothiazol-2-yl)-N-[2-(4-methoxyphenyl)ethyl]azetidine-3-carboxamide
CID 90603999
(3S,5S)-1-benzyl-N-[2-(4-methoxyphenyl)ethyl]-5-(3-methylphenyl)piperidine-3-carboxamide
CID 92996208
methyl 1-[2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate
CID 47055433
(2S,4S)-1-(1,3-benzodioxol-5-ylmethyl)-4-[(4-methoxyphenyl)methylamino]-N-(2-phenylethyl)pyrrolidine-2-carboxamide
CID 135307067
2-[(1S,4R)-2-benzyl-1-methyl-3-oxo-1,4-dihydropyrazino[1,2-a]benzimidazol-4-yl]-N-[2-(4-ethoxyphenyl)ethyl]acetamide
CID 92667109

Frequently Asked Questions

What is the IUPAC name of 11-benzyl-N-[2-(4-methoxyphenyl)ethyl]-1,8,11-triazatetracyclo[7.6.0.02,7.010,14]pentadeca-2,4,6,8-tetraene-12-carboxamide?
The IUPAC name of 11-benzyl-N-[2-(4-methoxyphenyl)ethyl]-1,8,11-triazatetracyclo[7.6.0.02,7.010,14]pentadeca-2,4,6,8-tetraene-12-carboxamide (CID 23641190) is 11-benzyl-N-[2-(4-methoxyphenyl)ethyl]-1,8,11-triazatetracyclo[7.6.0.02,7.010,14]pentadeca-2,4,6,8-tetraene-12-carboxamide.
What is the SMILES notation for 11-benzyl-N-[2-(4-methoxyphenyl)ethyl]-1,8,11-triazatetracyclo[7.6.0.02,7.010,14]pentadeca-2,4,6,8-tetraene-12-carboxamide?
The canonical SMILES for 11-benzyl-N-[2-(4-methoxyphenyl)ethyl]-1,8,11-triazatetracyclo[7.6.0.02,7.010,14]pentadeca-2,4,6,8-tetraene-12-carboxamide is COc1ccc(CCNC(=O)C2CC3Cn4c(nc5ccccc54)C3N2Cc2ccccc2)cc1.
What is the InChIKey of 11-benzyl-N-[2-(4-methoxyphenyl)ethyl]-1,8,11-triazatetracyclo[7.6.0.02,7.010,14]pentadeca-2,4,6,8-tetraene-12-carboxamide?
The InChIKey is HOCVPBZRBCNOGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N4O2/c1-35-23-13-11-20(12-14-23)15-16-30-29(34)26-17-22-19-33-25-10-6-5-9-24(25)31-28(33)27(22)32(26)18-21-7-3-2-4-8-21/h2-14,22,26-27H,15-19H2,1H3,(H,30,34).
What are the key properties of 11-benzyl-N-[2-(4-methoxyphenyl)ethyl]-1,8,11-triazatetracyclo[7.6.0.02,7.010,14]pentadeca-2,4,6,8-tetraene-12-carboxamide?
11-benzyl-N-[2-(4-methoxyphenyl)ethyl]-1,8,11-triazatetracyclo[7.6.0.02,7.010,14]pentadeca-2,4,6,8-tetraene-12-carboxamide has a molecular weight of 466.59 g/mol, XLogP of 4.35, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 11-benzyl-N-[2-(4-methoxyphenyl)ethyl]-1,8,11-triazatetracyclo[7.6.0.02,7.010,14]pentadeca-2,4,6,8-tetraene-12-carboxamide is sourced from PubChem (CID 23641190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).