4-[(5-acetyl-2-methoxyphenyl)methyl]-3,5,8,10,13-pentazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one

C18H15N5O3 — CID 167753168

IUPAC4-[(5-acetyl-2-methoxyphenyl)methyl]-3,5,8,10,13-pentazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one
SMILESCOc1ccc(C(C)=O)cc1Cc1nc2c([nH]c3nccnc32)c(=O)[nH]1
InChIInChI=1S/C18H15N5O3/c1-9(24)10-3-4-12(26-2)11(7-10)8-13-21-14-15-17(20-6-5-19-15)23-16(14)18(25)22-13/h3-7H,8H2,1-2H3,(H,20,23)(H,21,22,25)
InChIKeyNGVUCCUJZFRMIR-UHFFFAOYSA-N
MW349.35 g/mol
LogP2.00
Rot. Bonds4

About 4-[(5-acetyl-2-methoxyphenyl)methyl]-3,5,8,10,13-pentazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one

4-[(5-acetyl-2-methoxyphenyl)methyl]-3,5,8,10,13-pentazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one (PubChem CID 167753168) has the molecular formula C18H15N5O3 and a molecular weight of 349.35 g/mol. Its IUPAC name is 4-[(5-acetyl-2-methoxyphenyl)methyl]-3,5,8,10,13-pentazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one.

Molecular Properties

Compound Name4-[(5-acetyl-2-methoxyphenyl)methyl]-3,5,8,10,13-pentazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one
PubChem CID167753168
Molecular FormulaC18H15N5O3
Molecular Weight349.35 g/mol
Exact Mass349.12
IUPAC Name4-[(5-acetyl-2-methoxyphenyl)methyl]-3,5,8,10,13-pentazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one
SMILESCOc1ccc(C(C)=O)cc1Cc1nc2c([nH]c3nccnc32)c(=O)[nH]1
InChIInChI=1S/C18H15N5O3/c1-9(24)10-3-4-12(26-2)11(7-10)8-13-21-14-15-17(20-6-5-19-15)23-16(14)18(25)22-13/h3-7H,8H2,1-2H3,(H,20,23)(H,21,22,25)
InChIKeyNGVUCCUJZFRMIR-UHFFFAOYSA-N
XLogP2.00
TPSA113.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.35
LogP ≤ 52.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 4-[(5-acetyl-2-methoxyphenyl)methyl]-3,5,8,10,13-pentazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one with MolForge

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Related Compounds

5-[(5-acetyl-2-methoxyphenyl)methyl]-2-amino-4-hydroxy-1H-pyrimidin-6-one
CID 869185
2-[(5-acetyl-2-methoxyphenyl)methylsulfanyl]-1H-pyrimidin-6-one
CID 2798614
1-[3-(hydroxymethyl)-4-methoxyphenyl]ethanone
CID 4689851
2-(5-acetyl-2-methoxyphenyl)acetic acid
CID 2535148
(5-acetyl-2-methoxyphenyl)methyl-ethyl-[(4-oxo-3H-quinazolin-2-yl)methyl]azanium
CID 135808487
2-[(5-acetyl-2-methoxyphenyl)methyl-(2-amino-2-oxoethyl)amino]acetamide
CID 62923869
(5-acetyl-2-methoxyphenyl)methyl pyridine-4-carboxylate
CID 2626045
2-(5-acetyl-2-methoxyphenyl)-N,N-dimethylacetamide
CID 78792072
N-[(Z)-1-(3,4-dimethoxyphenyl)ethylideneamino]-2-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)acetamide
CID 9177323
2-[(5-acetyl-2-methoxyphenyl)methylsulfonyl]-N-quinolin-8-ylacetamide
CID 9115384
1-[3-(ethylsulfanylmethyl)-4-methoxyphenyl]ethanone
CID 43789568
(5-acetyl-2-methoxyphenyl)methyl-diethylazanium
CID 6943942

Frequently Asked Questions

What is the IUPAC name of 4-[(5-acetyl-2-methoxyphenyl)methyl]-3,5,8,10,13-pentazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one?
The IUPAC name of 4-[(5-acetyl-2-methoxyphenyl)methyl]-3,5,8,10,13-pentazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one (CID 167753168) is 4-[(5-acetyl-2-methoxyphenyl)methyl]-3,5,8,10,13-pentazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one.
What is the SMILES notation for 4-[(5-acetyl-2-methoxyphenyl)methyl]-3,5,8,10,13-pentazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one?
The canonical SMILES for 4-[(5-acetyl-2-methoxyphenyl)methyl]-3,5,8,10,13-pentazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one is COc1ccc(C(C)=O)cc1Cc1nc2c([nH]c3nccnc32)c(=O)[nH]1.
What is the InChIKey of 4-[(5-acetyl-2-methoxyphenyl)methyl]-3,5,8,10,13-pentazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one?
The InChIKey is NGVUCCUJZFRMIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N5O3/c1-9(24)10-3-4-12(26-2)11(7-10)8-13-21-14-15-17(20-6-5-19-15)23-16(14)18(25)22-13/h3-7H,8H2,1-2H3,(H,20,23)(H,21,22,25).
What are the key properties of 4-[(5-acetyl-2-methoxyphenyl)methyl]-3,5,8,10,13-pentazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one?
4-[(5-acetyl-2-methoxyphenyl)methyl]-3,5,8,10,13-pentazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one has a molecular weight of 349.35 g/mol, XLogP of 2.00, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-acetyl-2-methoxyphenyl)methyl]-3,5,8,10,13-pentazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one is sourced from PubChem (CID 167753168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).