N-[(4-methoxyphenyl)methyl]-2-(5-methyl-2-oxo-1,4,8-triazatricyclo[7.3.0.03,7]dodeca-3(7),5,8-trien-4-yl)acetamide

C20H22N4O3 — CID 91908646

IUPACN-[(4-methoxyphenyl)methyl]-2-(5-methyl-2-oxo-1,4,8-triazatricyclo[7.3.0.03,7]dodeca-3(7),5,8-trien-4-yl)acetamide
SMILESCOc1ccc(CNC(=O)Cn2c(C)cc3nc4n(c(=O)c32)CCC4)cc1
InChIInChI=1S/C20H22N4O3/c1-13-10-16-19(20(26)23-9-3-4-17(23)22-16)24(13)12-18(25)21-11-14-5-7-15(27-2)8-6-14/h5-8,10H,3-4,9,11-12H2,1-2H3,(H,21,25)
InChIKeyCPBFLTOABMGZEX-UHFFFAOYSA-N
MW366.42 g/mol
LogP1.78
Rot. Bonds5

About N-[(4-methoxyphenyl)methyl]-2-(5-methyl-2-oxo-1,4,8-triazatricyclo[7.3.0.03,7]dodeca-3(7),5,8-trien-4-yl)acetamide

N-[(4-methoxyphenyl)methyl]-2-(5-methyl-2-oxo-1,4,8-triazatricyclo[7.3.0.03,7]dodeca-3(7),5,8-trien-4-yl)acetamide (PubChem CID 91908646) has the molecular formula C20H22N4O3 and a molecular weight of 366.42 g/mol. Its IUPAC name is N-[(4-methoxyphenyl)methyl]-2-(5-methyl-2-oxo-1,4,8-triazatricyclo[7.3.0.03,7]dodeca-3(7),5,8-trien-4-yl)acetamide.

Molecular Properties

Compound NameN-[(4-methoxyphenyl)methyl]-2-(5-methyl-2-oxo-1,4,8-triazatricyclo[7.3.0.03,7]dodeca-3(7),5,8-trien-4-yl)acetamide
PubChem CID91908646
Molecular FormulaC20H22N4O3
Molecular Weight366.42 g/mol
Exact Mass366.17
IUPAC NameN-[(4-methoxyphenyl)methyl]-2-(5-methyl-2-oxo-1,4,8-triazatricyclo[7.3.0.03,7]dodeca-3(7),5,8-trien-4-yl)acetamide
SMILESCOc1ccc(CNC(=O)Cn2c(C)cc3nc4n(c(=O)c32)CCC4)cc1
InChIInChI=1S/C20H22N4O3/c1-13-10-16-19(20(26)23-9-3-4-17(23)22-16)24(13)12-18(25)21-11-14-5-7-15(27-2)8-6-14/h5-8,10H,3-4,9,11-12H2,1-2H3,(H,21,25)
InChIKeyCPBFLTOABMGZEX-UHFFFAOYSA-N
XLogP1.78
TPSA78.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.42
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[(4-methoxyphenyl)methyl]-2-(5-methyl-2-oxo-1,4,8-triazatricyclo[7.3.0.03,7]dodeca-3(7),5,8-trien-4-yl)acetamide with MolForge

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Related Compounds

2-amino-6-methyl-5-[[4-(trifluoromethoxy)phenyl]methyl]-3H-pyrrolo[3,2-d]pyrimidin-4-one
CID 135749912
3-[2-(4-Methoxy-phenyl)-ethyl]-3,5-dihydro-pyrimido[5,4-b]indol-4-one
CID 917283
8-Fluoro-3-(4-methoxy-benzyl)-5-methyl-3,5-dihydro-pyrimido[5,4-b]indol-4-one
CID 1870623
3-(3-ethoxypropyl)-7-methoxy-3,5-dihydro-4H-pyrimido[5,4-b]indol-4-one
CID 662745
3-(2-Cyclohex-1-enyl-ethyl)-7-methoxy-3,5-dihydro-pyrimido[5,4-b]indol-4-one
CID 936087
N-[(3-methoxyphenyl)methyl]-6,7-dimethyl-4-oxo-3H-pyrrolo[2,3-d]pyrimidine-2-carboxamide
CID 135982344
5-(4-methoxyphenyl)-1-methyl-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one
CID 135832625
2-amino-5-[(4-methoxyphenyl)methyl]-6-methyl-3H-pyrrolo[3,2-d]pyrimidin-4-one
CID 135749911
8-Methoxy-5-methyl-3-[2-(1-pyrrolidinyl)ethyl]-4-pyrimido[5,4-b]indolone
CID 667011
N-(3-methoxyphenyl)-2-(5-oxo-2,3-dihydro[1,3]thiazolo[3',2':1,2]pyrimido[5,4-b]indol-6(5H)-yl)acetamide
CID 1507363
8-Methoxy-5-methyl-3-(2-piperazin-1-yl-ethyl)-3,5-dihydro-pyrimido[5,4-b]indol-4-one
CID 1960917
3-Butyl-7-methoxy-3,5-dihydro-pyrimido[5,4-b]indol-4-one
CID 1969155

Frequently Asked Questions

What is the IUPAC name of N-[(4-methoxyphenyl)methyl]-2-(5-methyl-2-oxo-1,4,8-triazatricyclo[7.3.0.03,7]dodeca-3(7),5,8-trien-4-yl)acetamide?
The IUPAC name of N-[(4-methoxyphenyl)methyl]-2-(5-methyl-2-oxo-1,4,8-triazatricyclo[7.3.0.03,7]dodeca-3(7),5,8-trien-4-yl)acetamide (CID 91908646) is N-[(4-methoxyphenyl)methyl]-2-(5-methyl-2-oxo-1,4,8-triazatricyclo[7.3.0.03,7]dodeca-3(7),5,8-trien-4-yl)acetamide.
What is the SMILES notation for N-[(4-methoxyphenyl)methyl]-2-(5-methyl-2-oxo-1,4,8-triazatricyclo[7.3.0.03,7]dodeca-3(7),5,8-trien-4-yl)acetamide?
The canonical SMILES for N-[(4-methoxyphenyl)methyl]-2-(5-methyl-2-oxo-1,4,8-triazatricyclo[7.3.0.03,7]dodeca-3(7),5,8-trien-4-yl)acetamide is COc1ccc(CNC(=O)Cn2c(C)cc3nc4n(c(=O)c32)CCC4)cc1.
What is the InChIKey of N-[(4-methoxyphenyl)methyl]-2-(5-methyl-2-oxo-1,4,8-triazatricyclo[7.3.0.03,7]dodeca-3(7),5,8-trien-4-yl)acetamide?
The InChIKey is CPBFLTOABMGZEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O3/c1-13-10-16-19(20(26)23-9-3-4-17(23)22-16)24(13)12-18(25)21-11-14-5-7-15(27-2)8-6-14/h5-8,10H,3-4,9,11-12H2,1-2H3,(H,21,25).
What are the key properties of N-[(4-methoxyphenyl)methyl]-2-(5-methyl-2-oxo-1,4,8-triazatricyclo[7.3.0.03,7]dodeca-3(7),5,8-trien-4-yl)acetamide?
N-[(4-methoxyphenyl)methyl]-2-(5-methyl-2-oxo-1,4,8-triazatricyclo[7.3.0.03,7]dodeca-3(7),5,8-trien-4-yl)acetamide has a molecular weight of 366.42 g/mol, XLogP of 1.78, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-methoxyphenyl)methyl]-2-(5-methyl-2-oxo-1,4,8-triazatricyclo[7.3.0.03,7]dodeca-3(7),5,8-trien-4-yl)acetamide is sourced from PubChem (CID 91908646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).