2-[4-[4-(4-methoxy-3-methylbenzoyl)piperidin-1-yl]-4-oxobutyl]-6-methyl-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one

C25H30N4O4 — CID 136930804

IUPAC2-[4-[4-(4-methoxy-3-methylbenzoyl)piperidin-1-yl]-4-oxobutyl]-6-methyl-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one
SMILESCOc1ccc(C(=O)C2CCN(C(=O)CCCc3nn4cc(C)cc4c(=O)[nH]3)CC2)cc1C
InChIInChI=1S/C25H30N4O4/c1-16-13-20-25(32)26-22(27-29(20)15-16)5-4-6-23(30)28-11-9-18(10-12-28)24(31)19-7-8-21(33-3)17(2)14-19/h7-8,13-15,18H,4-6,9-12H2,1-3H3,(H,26,27,32)
InChIKeySLBPZZIQXMHSMA-UHFFFAOYSA-N
MW450.54 g/mol
LogP3.09
Rot. Bonds7

About 2-[4-[4-(4-methoxy-3-methylbenzoyl)piperidin-1-yl]-4-oxobutyl]-6-methyl-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one

2-[4-[4-(4-methoxy-3-methylbenzoyl)piperidin-1-yl]-4-oxobutyl]-6-methyl-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one (PubChem CID 136930804) has the molecular formula C25H30N4O4 and a molecular weight of 450.54 g/mol. Its IUPAC name is 2-[4-[4-(4-methoxy-3-methylbenzoyl)piperidin-1-yl]-4-oxobutyl]-6-methyl-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one.

Molecular Properties

Compound Name2-[4-[4-(4-methoxy-3-methylbenzoyl)piperidin-1-yl]-4-oxobutyl]-6-methyl-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one
PubChem CID136930804
Molecular FormulaC25H30N4O4
Molecular Weight450.54 g/mol
Exact Mass450.23
IUPAC Name2-[4-[4-(4-methoxy-3-methylbenzoyl)piperidin-1-yl]-4-oxobutyl]-6-methyl-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one
SMILESCOc1ccc(C(=O)C2CCN(C(=O)CCCc3nn4cc(C)cc4c(=O)[nH]3)CC2)cc1C
InChIInChI=1S/C25H30N4O4/c1-16-13-20-25(32)26-22(27-29(20)15-16)5-4-6-23(30)28-11-9-18(10-12-28)24(31)19-7-8-21(33-3)17(2)14-19/h7-8,13-15,18H,4-6,9-12H2,1-3H3,(H,26,27,32)
InChIKeySLBPZZIQXMHSMA-UHFFFAOYSA-N
XLogP3.09
TPSA96.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.54
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[4-[4-(3-fluoro-4-methoxybenzoyl)piperidin-1-yl]-4-oxobutyl]-6-methyl-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one
CID 136930831
6-[4-[4-(4-methoxy-3-methylbenzoyl)piperidin-1-yl]-4-oxobutyl]-7H-imidazo[1,5-a]pyrazin-8-one
CID 126682520
7-fluoro-3-[4-[4-(4-methoxy-3-methylbenzoyl)piperidin-1-yl]-4-oxobutyl]-2H-pyrrolo[1,2-a]pyrazin-1-one
CID 126682478
6-[4-[4-(4-methoxybenzoyl)piperidin-1-yl]-4-oxobutyl]-2-methyl-5H-pyrazolo[1,5-a]pyrazin-4-one
CID 118507414
6-fluoro-2-[4-[4-(4-methoxybenzoyl)piperidin-1-yl]-4-oxobutyl]-8-methyl-3H-quinazolin-4-one
CID 136607609
7-fluoro-2-[4-[4-(4-fluorobenzoyl)piperidin-1-yl]-4-oxobutyl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one
CID 136929591
2-[4-[4-(6-amino-5-pyrimidin-2-yl-3-pyridinyl)piperidin-1-yl]-4-oxobutyl]-6-methyl-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one
CID 136929601
4-(4-methoxy-3-methylbenzoyl)cyclohexan-1-one
CID 116920244
6-fluoro-2-[4-[4-(4-methoxybenzoyl)piperidin-1-yl]-4-oxobutyl]-3H-quinazolin-4-one
CID 136607500
1-methyl-6-[4-[4-(4-methylbenzoyl)piperidin-1-yl]-4-oxobutyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 136929613
ethyl 2-[4-(4-methoxy-3-methylbenzoyl)piperidin-1-yl]acetate
CID 71226501
2-[4-[4-(4-hydroxybenzoyl)piperidin-1-yl]-4-oxobutyl]-3H-quinazolin-4-one
CID 135949295

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(4-methoxy-3-methylbenzoyl)piperidin-1-yl]-4-oxobutyl]-6-methyl-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one?
The IUPAC name of 2-[4-[4-(4-methoxy-3-methylbenzoyl)piperidin-1-yl]-4-oxobutyl]-6-methyl-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one (CID 136930804) is 2-[4-[4-(4-methoxy-3-methylbenzoyl)piperidin-1-yl]-4-oxobutyl]-6-methyl-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one.
What is the SMILES notation for 2-[4-[4-(4-methoxy-3-methylbenzoyl)piperidin-1-yl]-4-oxobutyl]-6-methyl-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one?
The canonical SMILES for 2-[4-[4-(4-methoxy-3-methylbenzoyl)piperidin-1-yl]-4-oxobutyl]-6-methyl-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one is COc1ccc(C(=O)C2CCN(C(=O)CCCc3nn4cc(C)cc4c(=O)[nH]3)CC2)cc1C.
What is the InChIKey of 2-[4-[4-(4-methoxy-3-methylbenzoyl)piperidin-1-yl]-4-oxobutyl]-6-methyl-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one?
The InChIKey is SLBPZZIQXMHSMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N4O4/c1-16-13-20-25(32)26-22(27-29(20)15-16)5-4-6-23(30)28-11-9-18(10-12-28)24(31)19-7-8-21(33-3)17(2)14-19/h7-8,13-15,18H,4-6,9-12H2,1-3H3,(H,26,27,32).
What are the key properties of 2-[4-[4-(4-methoxy-3-methylbenzoyl)piperidin-1-yl]-4-oxobutyl]-6-methyl-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one?
2-[4-[4-(4-methoxy-3-methylbenzoyl)piperidin-1-yl]-4-oxobutyl]-6-methyl-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one has a molecular weight of 450.54 g/mol, XLogP of 3.09, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(4-methoxy-3-methylbenzoyl)piperidin-1-yl]-4-oxobutyl]-6-methyl-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one is sourced from PubChem (CID 136930804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).