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

C23H29N5O2 — CID 136621711

IUPAC2-[4-methyl-1-[(2-methylphenyl)methyl]pyrrolidin-3-yl]-7-(oxan-4-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one
SMILESCc1ccccc1CN1CC(C)C(c2nn3c(C4CCOCC4)ncc3c(=O)[nH]2)C1
InChIInChI=1S/C23H29N5O2/c1-15-5-3-4-6-18(15)13-27-12-16(2)19(14-27)21-25-23(29)20-11-24-22(28(20)26-21)17-7-9-30-10-8-17/h3-6,11,16-17,19H,7-10,12-14H2,1-2H3,(H,25,26,29)
InChIKeyNYXHMMRAGAXQHV-UHFFFAOYSA-N
MW407.52 g/mol
LogP2.86
Rot. Bonds4

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

2-[4-methyl-1-[(2-methylphenyl)methyl]pyrrolidin-3-yl]-7-(oxan-4-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one (PubChem CID 136621711) has the molecular formula C23H29N5O2 and a molecular weight of 407.52 g/mol. Its IUPAC name is 2-[4-methyl-1-[(2-methylphenyl)methyl]pyrrolidin-3-yl]-7-(oxan-4-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one.

Molecular Properties

Compound Name2-[4-methyl-1-[(2-methylphenyl)methyl]pyrrolidin-3-yl]-7-(oxan-4-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one
PubChem CID136621711
Molecular FormulaC23H29N5O2
Molecular Weight407.52 g/mol
Exact Mass407.23
IUPAC Name2-[4-methyl-1-[(2-methylphenyl)methyl]pyrrolidin-3-yl]-7-(oxan-4-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one
SMILESCc1ccccc1CN1CC(C)C(c2nn3c(C4CCOCC4)ncc3c(=O)[nH]2)C1
InChIInChI=1S/C23H29N5O2/c1-15-5-3-4-6-18(15)13-27-12-16(2)19(14-27)21-25-23(29)20-11-24-22(28(20)26-21)17-7-9-30-10-8-17/h3-6,11,16-17,19H,7-10,12-14H2,1-2H3,(H,25,26,29)
InChIKeyNYXHMMRAGAXQHV-UHFFFAOYSA-N
XLogP2.86
TPSA75.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.52
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-methyl-1-[(2-methylphenyl)methyl]pyrrolidin-3-yl]-7-(oxan-4-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one?
The IUPAC name of 2-[4-methyl-1-[(2-methylphenyl)methyl]pyrrolidin-3-yl]-7-(oxan-4-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one (CID 136621711) is 2-[4-methyl-1-[(2-methylphenyl)methyl]pyrrolidin-3-yl]-7-(oxan-4-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one.
What is the SMILES notation for 2-[4-methyl-1-[(2-methylphenyl)methyl]pyrrolidin-3-yl]-7-(oxan-4-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one?
The canonical SMILES for 2-[4-methyl-1-[(2-methylphenyl)methyl]pyrrolidin-3-yl]-7-(oxan-4-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one is Cc1ccccc1CN1CC(C)C(c2nn3c(C4CCOCC4)ncc3c(=O)[nH]2)C1.
What is the InChIKey of 2-[4-methyl-1-[(2-methylphenyl)methyl]pyrrolidin-3-yl]-7-(oxan-4-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one?
The InChIKey is NYXHMMRAGAXQHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N5O2/c1-15-5-3-4-6-18(15)13-27-12-16(2)19(14-27)21-25-23(29)20-11-24-22(28(20)26-21)17-7-9-30-10-8-17/h3-6,11,16-17,19H,7-10,12-14H2,1-2H3,(H,25,26,29).
What are the key properties of 2-[4-methyl-1-[(2-methylphenyl)methyl]pyrrolidin-3-yl]-7-(oxan-4-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one?
2-[4-methyl-1-[(2-methylphenyl)methyl]pyrrolidin-3-yl]-7-(oxan-4-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one has a molecular weight of 407.52 g/mol, XLogP of 2.86, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-methyl-1-[(2-methylphenyl)methyl]pyrrolidin-3-yl]-7-(oxan-4-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one is sourced from PubChem (CID 136621711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).