2-[4-methyl-1-[(4-methylphenyl)methyl]pyrrolidin-3-yl]-7-(oxan-4-yl)-2,3-dihydro-1H-imidazo[5,1-f][1,2,4]triazin-4-one

C23H31N5O2 — CID 78147512

IUPAC2-[4-methyl-1-[(4-methylphenyl)methyl]pyrrolidin-3-yl]-7-(oxan-4-yl)-2,3-dihydro-1H-imidazo[5,1-f][1,2,4]triazin-4-one
SMILESCc1ccc(CN2CC(C)C(C3NC(=O)c4cnc(C5CCOCC5)n4N3)C2)cc1
InChIInChI=1S/C23H31N5O2/c1-15-3-5-17(6-4-15)13-27-12-16(2)19(14-27)21-25-23(29)20-11-24-22(28(20)26-21)18-7-9-30-10-8-18/h3-6,11,16,18-19,21,26H,7-10,12-14H2,1-2H3,(H,25,29)
InChIKeyPPRXQLKHXXVMBO-UHFFFAOYSA-N
MW409.53 g/mol
LogP2.47
Rot. Bonds4

About 2-[4-methyl-1-[(4-methylphenyl)methyl]pyrrolidin-3-yl]-7-(oxan-4-yl)-2,3-dihydro-1H-imidazo[5,1-f][1,2,4]triazin-4-one

2-[4-methyl-1-[(4-methylphenyl)methyl]pyrrolidin-3-yl]-7-(oxan-4-yl)-2,3-dihydro-1H-imidazo[5,1-f][1,2,4]triazin-4-one (PubChem CID 78147512) has the molecular formula C23H31N5O2 and a molecular weight of 409.53 g/mol. Its IUPAC name is 2-[4-methyl-1-[(4-methylphenyl)methyl]pyrrolidin-3-yl]-7-(oxan-4-yl)-2,3-dihydro-1H-imidazo[5,1-f][1,2,4]triazin-4-one.

Molecular Properties

Compound Name2-[4-methyl-1-[(4-methylphenyl)methyl]pyrrolidin-3-yl]-7-(oxan-4-yl)-2,3-dihydro-1H-imidazo[5,1-f][1,2,4]triazin-4-one
PubChem CID78147512
Molecular FormulaC23H31N5O2
Molecular Weight409.53 g/mol
Exact Mass409.25
IUPAC Name2-[4-methyl-1-[(4-methylphenyl)methyl]pyrrolidin-3-yl]-7-(oxan-4-yl)-2,3-dihydro-1H-imidazo[5,1-f][1,2,4]triazin-4-one
SMILESCc1ccc(CN2CC(C)C(C3NC(=O)c4cnc(C5CCOCC5)n4N3)C2)cc1
InChIInChI=1S/C23H31N5O2/c1-15-3-5-17(6-4-15)13-27-12-16(2)19(14-27)21-25-23(29)20-11-24-22(28(20)26-21)18-7-9-30-10-8-18/h3-6,11,16,18-19,21,26H,7-10,12-14H2,1-2H3,(H,25,29)
InChIKeyPPRXQLKHXXVMBO-UHFFFAOYSA-N
XLogP2.47
TPSA71.42 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.53
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-methyl-1-[(4-methylphenyl)methyl]pyrrolidin-3-yl]-7-(oxan-4-yl)-2,3-dihydro-1H-imidazo[5,1-f][1,2,4]triazin-4-one?
The IUPAC name of 2-[4-methyl-1-[(4-methylphenyl)methyl]pyrrolidin-3-yl]-7-(oxan-4-yl)-2,3-dihydro-1H-imidazo[5,1-f][1,2,4]triazin-4-one (CID 78147512) is 2-[4-methyl-1-[(4-methylphenyl)methyl]pyrrolidin-3-yl]-7-(oxan-4-yl)-2,3-dihydro-1H-imidazo[5,1-f][1,2,4]triazin-4-one.
What is the SMILES notation for 2-[4-methyl-1-[(4-methylphenyl)methyl]pyrrolidin-3-yl]-7-(oxan-4-yl)-2,3-dihydro-1H-imidazo[5,1-f][1,2,4]triazin-4-one?
The canonical SMILES for 2-[4-methyl-1-[(4-methylphenyl)methyl]pyrrolidin-3-yl]-7-(oxan-4-yl)-2,3-dihydro-1H-imidazo[5,1-f][1,2,4]triazin-4-one is Cc1ccc(CN2CC(C)C(C3NC(=O)c4cnc(C5CCOCC5)n4N3)C2)cc1.
What is the InChIKey of 2-[4-methyl-1-[(4-methylphenyl)methyl]pyrrolidin-3-yl]-7-(oxan-4-yl)-2,3-dihydro-1H-imidazo[5,1-f][1,2,4]triazin-4-one?
The InChIKey is PPRXQLKHXXVMBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N5O2/c1-15-3-5-17(6-4-15)13-27-12-16(2)19(14-27)21-25-23(29)20-11-24-22(28(20)26-21)18-7-9-30-10-8-18/h3-6,11,16,18-19,21,26H,7-10,12-14H2,1-2H3,(H,25,29).
What are the key properties of 2-[4-methyl-1-[(4-methylphenyl)methyl]pyrrolidin-3-yl]-7-(oxan-4-yl)-2,3-dihydro-1H-imidazo[5,1-f][1,2,4]triazin-4-one?
2-[4-methyl-1-[(4-methylphenyl)methyl]pyrrolidin-3-yl]-7-(oxan-4-yl)-2,3-dihydro-1H-imidazo[5,1-f][1,2,4]triazin-4-one has a molecular weight of 409.53 g/mol, XLogP of 2.47, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-methyl-1-[(4-methylphenyl)methyl]pyrrolidin-3-yl]-7-(oxan-4-yl)-2,3-dihydro-1H-imidazo[5,1-f][1,2,4]triazin-4-one is sourced from PubChem (CID 78147512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).