7-(4-methylphenyl)-2-[4-methyl-1-(pyridin-3-ylmethyl)pyrrolidin-3-yl]-3,6-dihydroimidazo[1,5-a][1,3,5]triazin-4-one

C23H26N6O — CID 136952684

IUPAC7-(4-methylphenyl)-2-[4-methyl-1-(pyridin-3-ylmethyl)pyrrolidin-3-yl]-3,6-dihydroimidazo[1,5-a][1,3,5]triazin-4-one
SMILESCc1ccc(N2C=C3N=C(C4CN(Cc5cccnc5)CC4C)NC(=O)N3C2)cc1
InChIInChI=1S/C23H26N6O/c1-16-5-7-19(8-6-16)28-14-21-25-22(26-23(30)29(21)15-28)20-13-27(11-17(20)2)12-18-4-3-9-24-10-18/h3-10,14,17,20H,11-13,15H2,1-2H3,(H,25,26,30)
InChIKeyIVEQDDOQRKMTQP-UHFFFAOYSA-N
MW402.50 g/mol
LogP3.16
Rot. Bonds4

About 7-(4-methylphenyl)-2-[4-methyl-1-(pyridin-3-ylmethyl)pyrrolidin-3-yl]-3,6-dihydroimidazo[1,5-a][1,3,5]triazin-4-one

7-(4-methylphenyl)-2-[4-methyl-1-(pyridin-3-ylmethyl)pyrrolidin-3-yl]-3,6-dihydroimidazo[1,5-a][1,3,5]triazin-4-one (PubChem CID 136952684) has the molecular formula C23H26N6O and a molecular weight of 402.50 g/mol. Its IUPAC name is 7-(4-methylphenyl)-2-[4-methyl-1-(pyridin-3-ylmethyl)pyrrolidin-3-yl]-3,6-dihydroimidazo[1,5-a][1,3,5]triazin-4-one.

Molecular Properties

Compound Name7-(4-methylphenyl)-2-[4-methyl-1-(pyridin-3-ylmethyl)pyrrolidin-3-yl]-3,6-dihydroimidazo[1,5-a][1,3,5]triazin-4-one
PubChem CID136952684
Molecular FormulaC23H26N6O
Molecular Weight402.50 g/mol
Exact Mass402.22
IUPAC Name7-(4-methylphenyl)-2-[4-methyl-1-(pyridin-3-ylmethyl)pyrrolidin-3-yl]-3,6-dihydroimidazo[1,5-a][1,3,5]triazin-4-one
SMILESCc1ccc(N2C=C3N=C(C4CN(Cc5cccnc5)CC4C)NC(=O)N3C2)cc1
InChIInChI=1S/C23H26N6O/c1-16-5-7-19(8-6-16)28-14-21-25-22(26-23(30)29(21)15-28)20-13-27(11-17(20)2)12-18-4-3-9-24-10-18/h3-10,14,17,20H,11-13,15H2,1-2H3,(H,25,26,30)
InChIKeyIVEQDDOQRKMTQP-UHFFFAOYSA-N
XLogP3.16
TPSA64.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.50
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

2-(1-benzyl-4-methylpyrrolidin-3-yl)-7-phenyl-3,6-dihydroimidazo[1,5-a][1,3,5]triazin-4-one
CID 136610900
2-[1-(1H-benzimidazol-2-ylmethyl)-4-methylpyrrolidin-3-yl]-7-(4-methylphenyl)-3,6-dihydroimidazo[1,5-a][1,3,5]triazin-4-one
CID 136952675
7-(4-fluorophenyl)-2-[(3R,4R)-4-methyl-1-(pyrimidin-2-ylmethyl)pyrrolidin-3-yl]-3,6-dihydroimidazo[1,5-a][1,3,5]triazin-4-one
CID 137003073
2-[1-[(4-chlorophenyl)methyl]-4-methylpyrrolidin-3-yl]-7-[4-(trifluoromethyl)phenyl]-3,6-dihydroimidazo[1,5-a][1,3,5]triazin-4-one
CID 136598951
7-phenyl-2-[4-(1-pyridin-3-ylethyl)pyrrolidin-3-yl]-3,6-dihydroimidazo[1,5-a][1,3,5]triazin-4-one
CID 136598954
3-[(3-chloro-4-methylpyrrolidin-1-yl)methyl]pyridine
CID 131185945
N-[(3R,4S)-4-(4-methylphenyl)-1-(pyridin-3-ylmethyl)pyrrolidin-3-yl]acetamide
CID 164638014
11-[(4-methylphenyl)methyl]-4-(pyridin-3-ylmethyl)-4,8,11,12-tetrazatricyclo[6.4.0.02,6]dodec-1(12)-ene-9,10-dione
CID 131670371
3,7-dimethyl-1-(pyridin-3-ylmethyl)-1,5-diazocane
CID 54977770
2-[1-[[3-chloro-5-(trifluoromethyl)phenyl]methyl]-4-methylpyrrolidin-3-yl]-7-(oxan-4-yl)-3,6-dihydroimidazo[1,5-a][1,3,5]triazin-4-one
CID 136598877
3-[(3-tert-butylazetidin-1-yl)methyl]pyridine
CID 164785326
9-[(4-methylphenyl)methyl]-3-(pyridin-3-ylmethyl)-3,9-diazaspiro[5.5]undecane
CID 97370659

Frequently Asked Questions

What is the IUPAC name of 7-(4-methylphenyl)-2-[4-methyl-1-(pyridin-3-ylmethyl)pyrrolidin-3-yl]-3,6-dihydroimidazo[1,5-a][1,3,5]triazin-4-one?
The IUPAC name of 7-(4-methylphenyl)-2-[4-methyl-1-(pyridin-3-ylmethyl)pyrrolidin-3-yl]-3,6-dihydroimidazo[1,5-a][1,3,5]triazin-4-one (CID 136952684) is 7-(4-methylphenyl)-2-[4-methyl-1-(pyridin-3-ylmethyl)pyrrolidin-3-yl]-3,6-dihydroimidazo[1,5-a][1,3,5]triazin-4-one.
What is the SMILES notation for 7-(4-methylphenyl)-2-[4-methyl-1-(pyridin-3-ylmethyl)pyrrolidin-3-yl]-3,6-dihydroimidazo[1,5-a][1,3,5]triazin-4-one?
The canonical SMILES for 7-(4-methylphenyl)-2-[4-methyl-1-(pyridin-3-ylmethyl)pyrrolidin-3-yl]-3,6-dihydroimidazo[1,5-a][1,3,5]triazin-4-one is Cc1ccc(N2C=C3N=C(C4CN(Cc5cccnc5)CC4C)NC(=O)N3C2)cc1.
What is the InChIKey of 7-(4-methylphenyl)-2-[4-methyl-1-(pyridin-3-ylmethyl)pyrrolidin-3-yl]-3,6-dihydroimidazo[1,5-a][1,3,5]triazin-4-one?
The InChIKey is IVEQDDOQRKMTQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N6O/c1-16-5-7-19(8-6-16)28-14-21-25-22(26-23(30)29(21)15-28)20-13-27(11-17(20)2)12-18-4-3-9-24-10-18/h3-10,14,17,20H,11-13,15H2,1-2H3,(H,25,26,30).
What are the key properties of 7-(4-methylphenyl)-2-[4-methyl-1-(pyridin-3-ylmethyl)pyrrolidin-3-yl]-3,6-dihydroimidazo[1,5-a][1,3,5]triazin-4-one?
7-(4-methylphenyl)-2-[4-methyl-1-(pyridin-3-ylmethyl)pyrrolidin-3-yl]-3,6-dihydroimidazo[1,5-a][1,3,5]triazin-4-one has a molecular weight of 402.50 g/mol, XLogP of 3.16, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-methylphenyl)-2-[4-methyl-1-(pyridin-3-ylmethyl)pyrrolidin-3-yl]-3,6-dihydroimidazo[1,5-a][1,3,5]triazin-4-one is sourced from PubChem (CID 136952684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).