9-acetyl-6-[(4-methoxyphenyl)methyl]-[1,2,4]triazolo[1,5-c]pteridin-5-one;8-[(4-methoxyphenyl)methyl]-12-(piperazin-1-ylmethyl)-3,5,6,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-7-one

C38H37N13O5 — CID 157412044

IUPAC9-acetyl-6-[(4-methoxyphenyl)methyl]-[1,2,4]triazolo[1,5-c]pteridin-5-one;8-[(4-methoxyphenyl)methyl]-12-(piperazin-1-ylmethyl)-3,5,6,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-7-one
SMILESCOc1ccc(Cn2c(=O)n3ncnc3c3cc(CN4CCNCC4)cnc32)cc1.COc1ccc(Cn2c(=O)n3ncnc3c3nc(C(C)=O)cnc32)cc1
InChIInChI=1S/C21H23N7O2.C17H14N6O3/c1-30-17-4-2-15(3-5-17)13-27-19-18(20-24-14-25-28(20)21(27)29)10-16(11-23-19)12-26-8-6-22-7-9-26;1-10(24)13-7-18-15-14(21-13)16-19-9-20-23(16)17(25)22(15)8-11-3-5-12(26-2)6-4-11/h2-5,10-11,14,22H,6-9,12-13H2,1H3;3-7,9H,8H2,1-2H3
InChIKeyBOKATKFOQKCNJE-UHFFFAOYSA-N
MW755.80 g/mol
LogP2.00
Rot. Bonds9

About 9-acetyl-6-[(4-methoxyphenyl)methyl]-[1,2,4]triazolo[1,5-c]pteridin-5-one;8-[(4-methoxyphenyl)methyl]-12-(piperazin-1-ylmethyl)-3,5,6,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-7-one

9-acetyl-6-[(4-methoxyphenyl)methyl]-[1,2,4]triazolo[1,5-c]pteridin-5-one;8-[(4-methoxyphenyl)methyl]-12-(piperazin-1-ylmethyl)-3,5,6,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-7-one (PubChem CID 157412044) has the molecular formula C38H37N13O5 and a molecular weight of 755.80 g/mol. Its IUPAC name is 9-acetyl-6-[(4-methoxyphenyl)methyl]-[1,2,4]triazolo[1,5-c]pteridin-5-one;8-[(4-methoxyphenyl)methyl]-12-(piperazin-1-ylmethyl)-3,5,6,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-7-one.

Molecular Properties

Compound Name9-acetyl-6-[(4-methoxyphenyl)methyl]-[1,2,4]triazolo[1,5-c]pteridin-5-one;8-[(4-methoxyphenyl)methyl]-12-(piperazin-1-ylmethyl)-3,5,6,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-7-one
PubChem CID157412044
Molecular FormulaC38H37N13O5
Molecular Weight755.80 g/mol
Exact Mass755.30
IUPAC Name9-acetyl-6-[(4-methoxyphenyl)methyl]-[1,2,4]triazolo[1,5-c]pteridin-5-one;8-[(4-methoxyphenyl)methyl]-12-(piperazin-1-ylmethyl)-3,5,6,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-7-one
SMILESCOc1ccc(Cn2c(=O)n3ncnc3c3cc(CN4CCNCC4)cnc32)cc1.COc1ccc(Cn2c(=O)n3ncnc3c3nc(C(C)=O)cnc32)cc1
InChIInChI=1S/C21H23N7O2.C17H14N6O3/c1-30-17-4-2-15(3-5-17)13-27-19-18(20-24-14-25-28(20)21(27)29)10-16(11-23-19)12-26-8-6-22-7-9-26;1-10(24)13-7-18-15-14(21-13)16-19-9-20-23(16)17(25)22(15)8-11-3-5-12(26-2)6-4-11/h2-5,10-11,14,22H,6-9,12-13H2,1H3;3-7,9H,8H2,1-2H3
InChIKeyBOKATKFOQKCNJE-UHFFFAOYSA-N
XLogP2.00
TPSA193.85 Ų
H-Bond Donors1
H-Bond Acceptors18
Rotatable Bonds9
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500755.80
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1018

Analyze 9-acetyl-6-[(4-methoxyphenyl)methyl]-[1,2,4]triazolo[1,5-c]pteridin-5-one;8-[(4-methoxyphenyl)methyl]-12-(piperazin-1-ylmethyl)-3,5,6,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-7-one with MolForge

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Related Compounds

(R)-N-((4-(4-methoxybenzyl)-5-phenethyl-4H-1,2,4-triazol-3-yl)(1H-indol-3-yl)methyl)pyrazine-2-carboxamide
CID 44445627
N-[(4-methoxyphenyl)methyl]-6-(1-methylpyrazol-4-yl)imidazo[1,2-a]pyridine-3-carboxamide
CID 164612900
N-[(1R)-1-(4-methoxyphenyl)ethyl]-6-(1-methylpyrazol-4-yl)imidazo[1,2-a]pyridine-3-carboxamide
CID 164613660
N-[(1S)-1-(4-methoxyphenyl)ethyl]-6-(1-methylpyrazol-4-yl)imidazo[1,2-a]pyridine-3-carboxamide
CID 164627211
6-[(4-Methoxybenzyl)amino]-7-methylimidazo[1,2-b]pyridazine-3-carboxylic acid phenylamide
CID 49784849
N-[[1-[(4-methoxyphenyl)methyl]triazol-4-yl]methyl]imidazo[1,2-a]pyridine-2-carboxamide
CID 168299564
3-[4-(difluoromethoxy)phenyl]-N-pyridin-2-yl-[1,2,4]triazolo[4,3-a]pyrazine-5-carboxamide
CID 76314951
[3-[4-(Difluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyrazin-5-yl]-(4-pyridin-2-ylpiperazin-1-yl)methanone
CID 76325851
US10105367, Example 195
CID 137528766
8-(4-Methoxyphenyl)-N-[(1,3,5-trimethyl-1H-pyrazol-4-YL)methyl]imidazo[1,2-A]pyrazine-2-carboxamide
CID 53188951
6-((trans)-4-aminocyclohexylamino)-8-(cyclopropyl(4-methoxybenzyl)amino)-N-(3-fluoropyridin-4-yl)imidazo[1,2-b]pyridazine-3-carboxamide
CID 59624423
Tert-butyl (trans)-4-(8-(cyclopropyl(4-methoxybenzyl)amino)-3-(3-fluoropyridin-4-ylcarbamoyl)imidazo[1,2-b]pyridazin-6-ylamino)cyclohexylcarbamate
CID 59624591

Frequently Asked Questions

What is the IUPAC name of 9-acetyl-6-[(4-methoxyphenyl)methyl]-[1,2,4]triazolo[1,5-c]pteridin-5-one;8-[(4-methoxyphenyl)methyl]-12-(piperazin-1-ylmethyl)-3,5,6,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-7-one?
The IUPAC name of 9-acetyl-6-[(4-methoxyphenyl)methyl]-[1,2,4]triazolo[1,5-c]pteridin-5-one;8-[(4-methoxyphenyl)methyl]-12-(piperazin-1-ylmethyl)-3,5,6,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-7-one (CID 157412044) is 9-acetyl-6-[(4-methoxyphenyl)methyl]-[1,2,4]triazolo[1,5-c]pteridin-5-one;8-[(4-methoxyphenyl)methyl]-12-(piperazin-1-ylmethyl)-3,5,6,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-7-one.
What is the SMILES notation for 9-acetyl-6-[(4-methoxyphenyl)methyl]-[1,2,4]triazolo[1,5-c]pteridin-5-one;8-[(4-methoxyphenyl)methyl]-12-(piperazin-1-ylmethyl)-3,5,6,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-7-one?
The canonical SMILES for 9-acetyl-6-[(4-methoxyphenyl)methyl]-[1,2,4]triazolo[1,5-c]pteridin-5-one;8-[(4-methoxyphenyl)methyl]-12-(piperazin-1-ylmethyl)-3,5,6,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-7-one is COc1ccc(Cn2c(=O)n3ncnc3c3cc(CN4CCNCC4)cnc32)cc1.COc1ccc(Cn2c(=O)n3ncnc3c3nc(C(C)=O)cnc32)cc1.
What is the InChIKey of 9-acetyl-6-[(4-methoxyphenyl)methyl]-[1,2,4]triazolo[1,5-c]pteridin-5-one;8-[(4-methoxyphenyl)methyl]-12-(piperazin-1-ylmethyl)-3,5,6,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-7-one?
The InChIKey is BOKATKFOQKCNJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N7O2.C17H14N6O3/c1-30-17-4-2-15(3-5-17)13-27-19-18(20-24-14-25-28(20)21(27)29)10-16(11-23-19)12-26-8-6-22-7-9-26;1-10(24)13-7-18-15-14(21-13)16-19-9-20-23(16)17(25)22(15)8-11-3-5-12(26-2)6-4-11/h2-5,10-11,14,22H,6-9,12-13H2,1H3;3-7,9H,8H2,1-2H3.
What are the key properties of 9-acetyl-6-[(4-methoxyphenyl)methyl]-[1,2,4]triazolo[1,5-c]pteridin-5-one;8-[(4-methoxyphenyl)methyl]-12-(piperazin-1-ylmethyl)-3,5,6,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-7-one?
9-acetyl-6-[(4-methoxyphenyl)methyl]-[1,2,4]triazolo[1,5-c]pteridin-5-one;8-[(4-methoxyphenyl)methyl]-12-(piperazin-1-ylmethyl)-3,5,6,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-7-one has a molecular weight of 755.80 g/mol, XLogP of 2.00, 9 rotatable bonds, 1 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 9-acetyl-6-[(4-methoxyphenyl)methyl]-[1,2,4]triazolo[1,5-c]pteridin-5-one;8-[(4-methoxyphenyl)methyl]-12-(piperazin-1-ylmethyl)-3,5,6,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-7-one is sourced from PubChem (CID 157412044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).