2-[(4S)-1-[[4-(dimethylamino)phenyl]methyl]-4-methylpyrrolidin-3-yl]-7-(oxan-4-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one

C24H32N6O2 — CID 136621747

IUPAC2-[(4S)-1-[[4-(dimethylamino)phenyl]methyl]-4-methylpyrrolidin-3-yl]-7-(oxan-4-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one
SMILESC[C@@H]1CN(Cc2ccc(N(C)C)cc2)CC1c1nn2c(C3CCOCC3)ncc2c(=O)[nH]1
InChIInChI=1S/C24H32N6O2/c1-16-13-29(14-17-4-6-19(7-5-17)28(2)3)15-20(16)22-26-24(31)21-12-25-23(30(21)27-22)18-8-10-32-11-9-18/h4-7,12,16,18,20H,8-11,13-15H2,1-3H3,(H,26,27,31)/t16-,20?/m1/s1
InChIKeyYKQLNRBWAXAMCE-QRIPLOBPSA-N
MW436.56 g/mol
LogP2.61
Rot. Bonds5

About 2-[(4S)-1-[[4-(dimethylamino)phenyl]methyl]-4-methylpyrrolidin-3-yl]-7-(oxan-4-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one

2-[(4S)-1-[[4-(dimethylamino)phenyl]methyl]-4-methylpyrrolidin-3-yl]-7-(oxan-4-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one (PubChem CID 136621747) has the molecular formula C24H32N6O2 and a molecular weight of 436.56 g/mol. Its IUPAC name is 2-[(4S)-1-[[4-(dimethylamino)phenyl]methyl]-4-methylpyrrolidin-3-yl]-7-(oxan-4-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one.

Molecular Properties

Compound Name2-[(4S)-1-[[4-(dimethylamino)phenyl]methyl]-4-methylpyrrolidin-3-yl]-7-(oxan-4-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one
PubChem CID136621747
Molecular FormulaC24H32N6O2
Molecular Weight436.56 g/mol
Exact Mass436.26
IUPAC Name2-[(4S)-1-[[4-(dimethylamino)phenyl]methyl]-4-methylpyrrolidin-3-yl]-7-(oxan-4-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one
SMILESC[C@@H]1CN(Cc2ccc(N(C)C)cc2)CC1c1nn2c(C3CCOCC3)ncc2c(=O)[nH]1
InChIInChI=1S/C24H32N6O2/c1-16-13-29(14-17-4-6-19(7-5-17)28(2)3)15-20(16)22-26-24(31)21-12-25-23(30(21)27-22)18-8-10-32-11-9-18/h4-7,12,16,18,20H,8-11,13-15H2,1-3H3,(H,26,27,31)/t16-,20?/m1/s1
InChIKeyYKQLNRBWAXAMCE-QRIPLOBPSA-N
XLogP2.61
TPSA78.76 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.56
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(4S)-1-[[4-(dimethylamino)phenyl]methyl]-4-methylpyrrolidin-3-yl]-7-(oxan-4-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one?
The IUPAC name of 2-[(4S)-1-[[4-(dimethylamino)phenyl]methyl]-4-methylpyrrolidin-3-yl]-7-(oxan-4-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one (CID 136621747) is 2-[(4S)-1-[[4-(dimethylamino)phenyl]methyl]-4-methylpyrrolidin-3-yl]-7-(oxan-4-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one.
What is the SMILES notation for 2-[(4S)-1-[[4-(dimethylamino)phenyl]methyl]-4-methylpyrrolidin-3-yl]-7-(oxan-4-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one?
The canonical SMILES for 2-[(4S)-1-[[4-(dimethylamino)phenyl]methyl]-4-methylpyrrolidin-3-yl]-7-(oxan-4-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one is C[C@@H]1CN(Cc2ccc(N(C)C)cc2)CC1c1nn2c(C3CCOCC3)ncc2c(=O)[nH]1.
What is the InChIKey of 2-[(4S)-1-[[4-(dimethylamino)phenyl]methyl]-4-methylpyrrolidin-3-yl]-7-(oxan-4-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one?
The InChIKey is YKQLNRBWAXAMCE-QRIPLOBPSA-N. The full InChI is InChI=1S/C24H32N6O2/c1-16-13-29(14-17-4-6-19(7-5-17)28(2)3)15-20(16)22-26-24(31)21-12-25-23(30(21)27-22)18-8-10-32-11-9-18/h4-7,12,16,18,20H,8-11,13-15H2,1-3H3,(H,26,27,31)/t16-,20?/m1/s1.
What are the key properties of 2-[(4S)-1-[[4-(dimethylamino)phenyl]methyl]-4-methylpyrrolidin-3-yl]-7-(oxan-4-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one?
2-[(4S)-1-[[4-(dimethylamino)phenyl]methyl]-4-methylpyrrolidin-3-yl]-7-(oxan-4-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one has a molecular weight of 436.56 g/mol, XLogP of 2.61, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4S)-1-[[4-(dimethylamino)phenyl]methyl]-4-methylpyrrolidin-3-yl]-7-(oxan-4-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one is sourced from PubChem (CID 136621747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).