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

C30H30N4O3 — CID 163081232

IUPACN-[2-(4-methoxyphenyl)ethyl]-2-(21-methyl-14-oxo-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,15,17,19-heptaen-3-yl)acetamide
SMILESCOc1ccc(CCNC(=O)Cn2c3c(c4ccccc42)CCN2C(=O)c4ccccc4N(C)C32)cc1
InChIInChI=1S/C30H30N4O3/c1-32-25-9-5-4-8-24(25)30(36)33-18-16-23-22-7-3-6-10-26(22)34(28(23)29(32)33)19-27(35)31-17-15-20-11-13-21(37-2)14-12-20/h3-14,29H,15-19H2,1-2H3,(H,31,35)
InChIKeyZDLJKWMTBKPWBH-UHFFFAOYSA-N
MW494.60 g/mol
LogP4.16
Rot. Bonds6

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

N-[2-(4-methoxyphenyl)ethyl]-2-(21-methyl-14-oxo-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,15,17,19-heptaen-3-yl)acetamide (PubChem CID 163081232) has the molecular formula C30H30N4O3 and a molecular weight of 494.60 g/mol. Its IUPAC name is N-[2-(4-methoxyphenyl)ethyl]-2-(21-methyl-14-oxo-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,15,17,19-heptaen-3-yl)acetamide.

Molecular Properties

Compound NameN-[2-(4-methoxyphenyl)ethyl]-2-(21-methyl-14-oxo-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,15,17,19-heptaen-3-yl)acetamide
PubChem CID163081232
Molecular FormulaC30H30N4O3
Molecular Weight494.60 g/mol
Exact Mass494.23
IUPAC NameN-[2-(4-methoxyphenyl)ethyl]-2-(21-methyl-14-oxo-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,15,17,19-heptaen-3-yl)acetamide
SMILESCOc1ccc(CCNC(=O)Cn2c3c(c4ccccc42)CCN2C(=O)c4ccccc4N(C)C32)cc1
InChIInChI=1S/C30H30N4O3/c1-32-25-9-5-4-8-24(25)30(36)33-18-16-23-22-7-3-6-10-26(22)34(28(23)29(32)33)19-27(35)31-17-15-20-11-13-21(37-2)14-12-20/h3-14,29H,15-19H2,1-2H3,(H,31,35)
InChIKeyZDLJKWMTBKPWBH-UHFFFAOYSA-N
XLogP4.16
TPSA66.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.60
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}

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

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Related Compounds

N-cyclohexyl-2-(21-methyl-14-oxo-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,15,17,19-heptaen-3-yl)acetamide
CID 163091109
3-[(1R)-21-methyl-14-oxo-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,15,17,19-heptaen-3-yl]propanoic acid
CID 124873420
N-(furan-2-ylmethyl)-3-[(1S)-21-methyl-14-oxo-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,15,17,19-heptaen-3-yl]propanamide
CID 91637001
2-(6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl)-N-[2-(4-methoxyphenyl)ethyl]acetamide
CID 78149648
2-(1,3-dioxoisoindol-2-yl)-N-[2-(4-methoxyphenyl)ethyl]acetamide
CID 699193
21-methyl-3-[2-oxo-2-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)ethyl]-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,15,17,19-heptaen-14-one
CID 171153065
2-(2,3-dihydroindol-1-yl)-N-[2-(4-methoxyphenyl)ethyl]acetamide
CID 8704403
2-(2,5-dimethylpyrrol-1-yl)-N-[2-(4-methoxyphenyl)ethyl]acetamide
CID 110688801
N-[2-(4-methoxyphenyl)ethyl]-2-(2-methylindol-1-yl)acetamide
CID 26586028
N-[2-(4-methoxyphenyl)ethyl]-3-(3-methyl-2-oxobenzimidazol-1-yl)propanamide
CID 16591044
N-[2-(4-methoxyphenyl)ethyl]-3-(2-methyl-2,3-dihydroindol-1-yl)-3-oxopropanamide
CID 108948863
N-[2-(4-methoxyphenyl)ethyl]-2-[(2S)-2-(4-methoxyphenyl)-4-oxo-1,2-dihydroquinazolin-3-yl]acetamide
CID 52905272

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-methoxyphenyl)ethyl]-2-(21-methyl-14-oxo-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,15,17,19-heptaen-3-yl)acetamide?
The IUPAC name of N-[2-(4-methoxyphenyl)ethyl]-2-(21-methyl-14-oxo-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,15,17,19-heptaen-3-yl)acetamide (CID 163081232) is N-[2-(4-methoxyphenyl)ethyl]-2-(21-methyl-14-oxo-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,15,17,19-heptaen-3-yl)acetamide.
What is the SMILES notation for N-[2-(4-methoxyphenyl)ethyl]-2-(21-methyl-14-oxo-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,15,17,19-heptaen-3-yl)acetamide?
The canonical SMILES for N-[2-(4-methoxyphenyl)ethyl]-2-(21-methyl-14-oxo-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,15,17,19-heptaen-3-yl)acetamide is COc1ccc(CCNC(=O)Cn2c3c(c4ccccc42)CCN2C(=O)c4ccccc4N(C)C32)cc1.
What is the InChIKey of N-[2-(4-methoxyphenyl)ethyl]-2-(21-methyl-14-oxo-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,15,17,19-heptaen-3-yl)acetamide?
The InChIKey is ZDLJKWMTBKPWBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30N4O3/c1-32-25-9-5-4-8-24(25)30(36)33-18-16-23-22-7-3-6-10-26(22)34(28(23)29(32)33)19-27(35)31-17-15-20-11-13-21(37-2)14-12-20/h3-14,29H,15-19H2,1-2H3,(H,31,35).
What are the key properties of N-[2-(4-methoxyphenyl)ethyl]-2-(21-methyl-14-oxo-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,15,17,19-heptaen-3-yl)acetamide?
N-[2-(4-methoxyphenyl)ethyl]-2-(21-methyl-14-oxo-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,15,17,19-heptaen-3-yl)acetamide has a molecular weight of 494.60 g/mol, XLogP of 4.16, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-methoxyphenyl)ethyl]-2-(21-methyl-14-oxo-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,15,17,19-heptaen-3-yl)acetamide is sourced from PubChem (CID 163081232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).