N-[(4-ethoxy-3-methoxyphenyl)methyl]-4-[(7-oxo-2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-yl)methyl]benzamide

C28H26N4O4 — CID 22553602

IUPACN-[(4-ethoxy-3-methoxyphenyl)methyl]-4-[(7-oxo-2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-yl)methyl]benzamide
SMILESCCOc1ccc(CNC(=O)c2ccc(Cn3c(=O)c4cccn4c4cccnc43)cc2)cc1OC
InChIInChI=1S/C28H26N4O4/c1-3-36-24-13-10-20(16-25(24)35-2)17-30-27(33)21-11-8-19(9-12-21)18-32-26-22(6-4-14-29-26)31-15-5-7-23(31)28(32)34/h4-16H,3,17-18H2,1-2H3,(H,30,33)
InChIKeyADOASMDPRGTCEU-UHFFFAOYSA-N
MW482.54 g/mol
LogP4.03
Rot. Bonds8

About N-[(4-ethoxy-3-methoxyphenyl)methyl]-4-[(7-oxo-2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-yl)methyl]benzamide

N-[(4-ethoxy-3-methoxyphenyl)methyl]-4-[(7-oxo-2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-yl)methyl]benzamide (PubChem CID 22553602) has the molecular formula C28H26N4O4 and a molecular weight of 482.54 g/mol. Its IUPAC name is N-[(4-ethoxy-3-methoxyphenyl)methyl]-4-[(7-oxo-2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-yl)methyl]benzamide.

Molecular Properties

Compound NameN-[(4-ethoxy-3-methoxyphenyl)methyl]-4-[(7-oxo-2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-yl)methyl]benzamide
PubChem CID22553602
Molecular FormulaC28H26N4O4
Molecular Weight482.54 g/mol
Exact Mass482.20
IUPAC NameN-[(4-ethoxy-3-methoxyphenyl)methyl]-4-[(7-oxo-2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-yl)methyl]benzamide
SMILESCCOc1ccc(CNC(=O)c2ccc(Cn3c(=O)c4cccn4c4cccnc43)cc2)cc1OC
InChIInChI=1S/C28H26N4O4/c1-3-36-24-13-10-20(16-25(24)35-2)17-30-27(33)21-11-8-19(9-12-21)18-32-26-22(6-4-14-29-26)31-15-5-7-23(31)28(32)34/h4-16H,3,17-18H2,1-2H3,(H,30,33)
InChIKeyADOASMDPRGTCEU-UHFFFAOYSA-N
XLogP4.03
TPSA86.86 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.54
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-[(4-ethoxy-3-methoxyphenyl)methyl]-4-[(7-oxo-2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-yl)methyl]benzamide with MolForge

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Related Compounds

N-[(4-ethoxyphenyl)methyl]-4-[(7-oxo-2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-yl)methyl]benzamide
CID 50757189
N-[(2-ethoxyphenyl)methyl]-5-[(7-oxo-2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-yl)methyl]furan-2-carboxamide
CID 50784409
N-[2-(3,4-diethoxyphenyl)ethyl]-3-(7-oxo-2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-yl)propanamide
CID 46274023
N-[(3,4-dimethoxyphenyl)methyl]-4-(4-ethyl-3-oxopyrido[2,3-b]pyrazin-2-yl)benzamide
CID 46393769
N-(3-chlorophenyl)-4-[(7-oxo-2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-yl)methyl]benzamide
CID 46274067
N-(1,3-benzodioxol-5-ylmethyl)-3-[(7-oxo-2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-yl)methyl]benzamide
CID 46328091
N-(4-bromo-3-methylphenyl)-4-[(7-oxo-2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-yl)methyl]benzamide
CID 46274088
N-[(3,4-dimethoxyphenyl)methyl]-4-(4-methyl-3-oxopyrido[2,3-b]pyrazin-2-yl)benzamide
CID 46393870
N-[(4-ethoxy-3-methoxyphenyl)methyl]-4-methyl-3-oxoquinoxaline-2-carboxamide
CID 46364977
N-[2-(diethylamino)ethyl]-3-[(7-oxo-2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-yl)methyl]benzamide
CID 46328097
3-[(7-oxo-2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-yl)methyl]-N-(3-propan-2-yloxypropyl)benzamide
CID 46328116
3,4-diethoxy-N-[[3-[(4-methylphenyl)methyl]imidazo[4,5-b]pyridin-2-yl]methyl]benzamide
CID 53022332

Frequently Asked Questions

What is the IUPAC name of N-[(4-ethoxy-3-methoxyphenyl)methyl]-4-[(7-oxo-2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-yl)methyl]benzamide?
The IUPAC name of N-[(4-ethoxy-3-methoxyphenyl)methyl]-4-[(7-oxo-2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-yl)methyl]benzamide (CID 22553602) is N-[(4-ethoxy-3-methoxyphenyl)methyl]-4-[(7-oxo-2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-yl)methyl]benzamide.
What is the SMILES notation for N-[(4-ethoxy-3-methoxyphenyl)methyl]-4-[(7-oxo-2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-yl)methyl]benzamide?
The canonical SMILES for N-[(4-ethoxy-3-methoxyphenyl)methyl]-4-[(7-oxo-2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-yl)methyl]benzamide is CCOc1ccc(CNC(=O)c2ccc(Cn3c(=O)c4cccn4c4cccnc43)cc2)cc1OC.
What is the InChIKey of N-[(4-ethoxy-3-methoxyphenyl)methyl]-4-[(7-oxo-2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-yl)methyl]benzamide?
The InChIKey is ADOASMDPRGTCEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N4O4/c1-3-36-24-13-10-20(16-25(24)35-2)17-30-27(33)21-11-8-19(9-12-21)18-32-26-22(6-4-14-29-26)31-15-5-7-23(31)28(32)34/h4-16H,3,17-18H2,1-2H3,(H,30,33).
What are the key properties of N-[(4-ethoxy-3-methoxyphenyl)methyl]-4-[(7-oxo-2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-yl)methyl]benzamide?
N-[(4-ethoxy-3-methoxyphenyl)methyl]-4-[(7-oxo-2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-yl)methyl]benzamide has a molecular weight of 482.54 g/mol, XLogP of 4.03, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-ethoxy-3-methoxyphenyl)methyl]-4-[(7-oxo-2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-yl)methyl]benzamide is sourced from PubChem (CID 22553602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).