N-[(3,4-dimethoxyphenyl)methyl]-2-(14-oxo-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2(10),4,6,8,15,17,19-octaen-3-yl)acetamide

C29H26N4O4 — CID 71825727

IUPACN-[(3,4-dimethoxyphenyl)methyl]-2-(14-oxo-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2(10),4,6,8,15,17,19-octaen-3-yl)acetamide
SMILESCOc1ccc(CNC(=O)Cn2c3c(c4ccccc42)CCn2c-3nc3ccccc3c2=O)cc1OC
InChIInChI=1S/C29H26N4O4/c1-36-24-12-11-18(15-25(24)37-2)16-30-26(34)17-33-23-10-6-4-7-19(23)20-13-14-32-28(27(20)33)31-22-9-5-3-8-21(22)29(32)35/h3-12,15H,13-14,16-17H2,1-2H3,(H,30,34)
InChIKeyWENOPEQHWPXQJZ-UHFFFAOYSA-N
MW494.55 g/mol
LogP3.91
Rot. Bonds6

About N-[(3,4-dimethoxyphenyl)methyl]-2-(14-oxo-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2(10),4,6,8,15,17,19-octaen-3-yl)acetamide

N-[(3,4-dimethoxyphenyl)methyl]-2-(14-oxo-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2(10),4,6,8,15,17,19-octaen-3-yl)acetamide (PubChem CID 71825727) has the molecular formula C29H26N4O4 and a molecular weight of 494.55 g/mol. Its IUPAC name is N-[(3,4-dimethoxyphenyl)methyl]-2-(14-oxo-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2(10),4,6,8,15,17,19-octaen-3-yl)acetamide.

Molecular Properties

Compound NameN-[(3,4-dimethoxyphenyl)methyl]-2-(14-oxo-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2(10),4,6,8,15,17,19-octaen-3-yl)acetamide
PubChem CID71825727
Molecular FormulaC29H26N4O4
Molecular Weight494.55 g/mol
Exact Mass494.20
IUPAC NameN-[(3,4-dimethoxyphenyl)methyl]-2-(14-oxo-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2(10),4,6,8,15,17,19-octaen-3-yl)acetamide
SMILESCOc1ccc(CNC(=O)Cn2c3c(c4ccccc42)CCn2c-3nc3ccccc3c2=O)cc1OC
InChIInChI=1S/C29H26N4O4/c1-36-24-12-11-18(15-25(24)37-2)16-30-26(34)17-33-23-10-6-4-7-19(23)20-13-14-32-28(27(20)33)31-22-9-5-3-8-21(22)29(32)35/h3-12,15H,13-14,16-17H2,1-2H3,(H,30,34)
InChIKeyWENOPEQHWPXQJZ-UHFFFAOYSA-N
XLogP3.91
TPSA87.38 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.55
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

Analyze N-[(3,4-dimethoxyphenyl)methyl]-2-(14-oxo-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2(10),4,6,8,15,17,19-octaen-3-yl)acetamide with MolForge

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Related Compounds

2-(14-oxo-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2(10),4,6,8,15,17,19-octaen-3-yl)-N-propan-2-ylacetamide
CID 71826502
3-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2(10),4,6,8,15,17,19-octaen-14-one
CID 71826222
2-[3-[(4-chlorophenyl)methyl]-2,4-dioxoquinazolin-1-yl]-N-[(3,4-dimethoxyphenyl)methyl]acetamide
CID 46925484
2-[2-(3,4-dimethoxyphenyl)benzimidazol-1-yl]-N-[(4-fluorophenyl)methyl]acetamide
CID 17033006
2-[2-[(3,4-dimethoxyphenyl)methyl]benzimidazol-1-yl]-N-[(4-methoxyphenyl)methyl]acetamide
CID 17032665
5-[[[2-(benzotriazol-1-yl)acetyl]amino]methyl]-2-methoxybenzoic acid
CID 71900117
N-[(3,4-dimethoxyphenyl)methyl]-2-(4-methyl-2-oxopyrimido[1,2-b]indazol-6-yl)acetamide
CID 5072346
N-[(3,4-dimethoxyphenyl)methyl]-2-(2-methylquinazolin-4-yl)sulfanylacetamide
CID 7133917
2-(2,3-dihydroindol-1-yl)-N-[(3,4-dimethoxyphenyl)methyl]acetamide
CID 8704444
2-[2-(3,4-dimethoxyphenyl)benzimidazol-1-yl]-N-propylacetamide
CID 17032961
N-[(3,4-dimethoxyphenyl)methyl]-2-[2-(4-methoxyphenyl)-4-methyl-6-oxopyrimidin-1-yl]acetamide
CID 51370633
2-(benzotriazol-1-yl)-N-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]acetamide
CID 46421001

Frequently Asked Questions

What is the IUPAC name of N-[(3,4-dimethoxyphenyl)methyl]-2-(14-oxo-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2(10),4,6,8,15,17,19-octaen-3-yl)acetamide?
The IUPAC name of N-[(3,4-dimethoxyphenyl)methyl]-2-(14-oxo-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2(10),4,6,8,15,17,19-octaen-3-yl)acetamide (CID 71825727) is N-[(3,4-dimethoxyphenyl)methyl]-2-(14-oxo-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2(10),4,6,8,15,17,19-octaen-3-yl)acetamide.
What is the SMILES notation for N-[(3,4-dimethoxyphenyl)methyl]-2-(14-oxo-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2(10),4,6,8,15,17,19-octaen-3-yl)acetamide?
The canonical SMILES for N-[(3,4-dimethoxyphenyl)methyl]-2-(14-oxo-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2(10),4,6,8,15,17,19-octaen-3-yl)acetamide is COc1ccc(CNC(=O)Cn2c3c(c4ccccc42)CCn2c-3nc3ccccc3c2=O)cc1OC.
What is the InChIKey of N-[(3,4-dimethoxyphenyl)methyl]-2-(14-oxo-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2(10),4,6,8,15,17,19-octaen-3-yl)acetamide?
The InChIKey is WENOPEQHWPXQJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26N4O4/c1-36-24-12-11-18(15-25(24)37-2)16-30-26(34)17-33-23-10-6-4-7-19(23)20-13-14-32-28(27(20)33)31-22-9-5-3-8-21(22)29(32)35/h3-12,15H,13-14,16-17H2,1-2H3,(H,30,34).
What are the key properties of N-[(3,4-dimethoxyphenyl)methyl]-2-(14-oxo-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2(10),4,6,8,15,17,19-octaen-3-yl)acetamide?
N-[(3,4-dimethoxyphenyl)methyl]-2-(14-oxo-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2(10),4,6,8,15,17,19-octaen-3-yl)acetamide has a molecular weight of 494.55 g/mol, XLogP of 3.91, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,4-dimethoxyphenyl)methyl]-2-(14-oxo-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2(10),4,6,8,15,17,19-octaen-3-yl)acetamide is sourced from PubChem (CID 71825727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).