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

C46H58N10O5 — CID 158180208

IUPAC2-[4-methyl-1-(2-phenylethyl)pyrrolidin-3-yl]-7-(oxan-4-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one;2-(4-methylpyrrolidin-3-yl)-7-(oxan-4-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one;2-phenylacetaldehyde
SMILESCC1CN(CCc2ccccc2)CC1c1nn2c(C3CCOCC3)ncc2c(=O)[nH]1.CC1CNCC1c1nn2c(C3CCOCC3)ncc2c(=O)[nH]1.O=CCc1ccccc1
InChIInChI=1S/C23H29N5O2.C15H21N5O2.C8H8O/c1-16-14-27(10-7-17-5-3-2-4-6-17)15-19(16)21-25-23(29)20-13-24-22(28(20)26-21)18-8-11-30-12-9-18;1-9-6-16-7-11(9)13-18-15(21)12-8-17-14(20(12)19-13)10-2-4-22-5-3-10;9-7-6-8-4-2-1-3-5-8/h2-6,13,16,18-19H,7-12,14-15H2,1H3,(H,25,26,29);8-11,16H,2-7H2,1H3,(H,18,19,21);1-5,7H,6H2
InChIKeyFYMKXRHLGDJWEB-UHFFFAOYSA-N
MW831.04 g/mol
LogP4.65
Rot. Bonds9

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

2-[4-methyl-1-(2-phenylethyl)pyrrolidin-3-yl]-7-(oxan-4-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one;2-(4-methylpyrrolidin-3-yl)-7-(oxan-4-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one;2-phenylacetaldehyde (PubChem CID 158180208) has the molecular formula C46H58N10O5 and a molecular weight of 831.04 g/mol. Its IUPAC name is 2-[4-methyl-1-(2-phenylethyl)pyrrolidin-3-yl]-7-(oxan-4-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one;2-(4-methylpyrrolidin-3-yl)-7-(oxan-4-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one;2-phenylacetaldehyde.

Molecular Properties

Compound Name2-[4-methyl-1-(2-phenylethyl)pyrrolidin-3-yl]-7-(oxan-4-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one;2-(4-methylpyrrolidin-3-yl)-7-(oxan-4-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one;2-phenylacetaldehyde
PubChem CID158180208
Molecular FormulaC46H58N10O5
Molecular Weight831.04 g/mol
Exact Mass830.46
IUPAC Name2-[4-methyl-1-(2-phenylethyl)pyrrolidin-3-yl]-7-(oxan-4-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one;2-(4-methylpyrrolidin-3-yl)-7-(oxan-4-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one;2-phenylacetaldehyde
SMILESCC1CN(CCc2ccccc2)CC1c1nn2c(C3CCOCC3)ncc2c(=O)[nH]1.CC1CNCC1c1nn2c(C3CCOCC3)ncc2c(=O)[nH]1.O=CCc1ccccc1
InChIInChI=1S/C23H29N5O2.C15H21N5O2.C8H8O/c1-16-14-27(10-7-17-5-3-2-4-6-17)15-19(16)21-25-23(29)20-13-24-22(28(20)26-21)18-8-11-30-12-9-18;1-9-6-16-7-11(9)13-18-15(21)12-8-17-14(20(12)19-13)10-2-4-22-5-3-10;9-7-6-8-4-2-1-3-5-8/h2-6,13,16,18-19H,7-12,14-15H2,1H3,(H,25,26,29);8-11,16H,2-7H2,1H3,(H,18,19,21);1-5,7H,6H2
InChIKeyFYMKXRHLGDJWEB-UHFFFAOYSA-N
XLogP4.65
TPSA176.90 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds9
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500831.04
LogP ≤ 54.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze 2-[4-methyl-1-(2-phenylethyl)pyrrolidin-3-yl]-7-(oxan-4-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one;2-(4-methylpyrrolidin-3-yl)-7-(oxan-4-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one;2-phenylacetaldehyde with MolForge

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Related Compounds

2-[(3S,4S)-1-[(3-fluorophenyl)methyl]-4-methylpyrrolidin-3-yl]-7-(oxan-4-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one
CID 136242443
2-[1-[(3-fluorophenyl)methyl]-4-methylpyrrolidin-3-yl]-7-(oxan-4-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one
CID 136078771
2-[1-(4-Fluoro-benzyl)-4-methyl-pyrrolidin-3-yl]-7-(tetrahydro-pyran-4-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one
CID 136078772
2-[1-[(2-fluorophenyl)methyl]-4-methylpyrrolidin-3-yl]-7-(oxan-4-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one
CID 136078778
2-[(3S,4S)-1-[(4-fluorophenyl)methyl]-4-methylpyrrolidin-3-yl]-7-(oxan-4-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one
CID 136229586
2-[1-[(2,5-difluorophenyl)methyl]-4-methylpyrrolidin-3-yl]-7-(oxan-4-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one
CID 136240768
2-[1-(2-fluorobenzoyl)-4-methylpyrrolidin-3-yl]-7-(oxan-4-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one
CID 136240773
2-[1-[(2,4-difluorophenyl)methyl]-4-methylpyrrolidin-3-yl]-7-(oxan-4-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one
CID 136267661
2-[1-[[4-(diethylamino)phenyl]methyl]-4-methylpyrrolidin-3-yl]-7-(oxan-4-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one
CID 136267689
2-[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 136267704
2-[4-methyl-1-[(4-methylphenyl)methyl]pyrrolidin-3-yl]-7-(oxan-4-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one
CID 136267711
2-[1-[(2,6-difluorophenyl)methyl]-4-methylpyrrolidin-3-yl]-7-(oxan-4-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one
CID 136267723

Frequently Asked Questions

What is the IUPAC name of 2-[4-methyl-1-(2-phenylethyl)pyrrolidin-3-yl]-7-(oxan-4-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one;2-(4-methylpyrrolidin-3-yl)-7-(oxan-4-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one;2-phenylacetaldehyde?
The IUPAC name of 2-[4-methyl-1-(2-phenylethyl)pyrrolidin-3-yl]-7-(oxan-4-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one;2-(4-methylpyrrolidin-3-yl)-7-(oxan-4-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one;2-phenylacetaldehyde (CID 158180208) is 2-[4-methyl-1-(2-phenylethyl)pyrrolidin-3-yl]-7-(oxan-4-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one;2-(4-methylpyrrolidin-3-yl)-7-(oxan-4-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one;2-phenylacetaldehyde.
What is the SMILES notation for 2-[4-methyl-1-(2-phenylethyl)pyrrolidin-3-yl]-7-(oxan-4-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one;2-(4-methylpyrrolidin-3-yl)-7-(oxan-4-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one;2-phenylacetaldehyde?
The canonical SMILES for 2-[4-methyl-1-(2-phenylethyl)pyrrolidin-3-yl]-7-(oxan-4-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one;2-(4-methylpyrrolidin-3-yl)-7-(oxan-4-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one;2-phenylacetaldehyde is CC1CN(CCc2ccccc2)CC1c1nn2c(C3CCOCC3)ncc2c(=O)[nH]1.CC1CNCC1c1nn2c(C3CCOCC3)ncc2c(=O)[nH]1.O=CCc1ccccc1.
What is the InChIKey of 2-[4-methyl-1-(2-phenylethyl)pyrrolidin-3-yl]-7-(oxan-4-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one;2-(4-methylpyrrolidin-3-yl)-7-(oxan-4-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one;2-phenylacetaldehyde?
The InChIKey is FYMKXRHLGDJWEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N5O2.C15H21N5O2.C8H8O/c1-16-14-27(10-7-17-5-3-2-4-6-17)15-19(16)21-25-23(29)20-13-24-22(28(20)26-21)18-8-11-30-12-9-18;1-9-6-16-7-11(9)13-18-15(21)12-8-17-14(20(12)19-13)10-2-4-22-5-3-10;9-7-6-8-4-2-1-3-5-8/h2-6,13,16,18-19H,7-12,14-15H2,1H3,(H,25,26,29);8-11,16H,2-7H2,1H3,(H,18,19,21);1-5,7H,6H2.
What are the key properties of 2-[4-methyl-1-(2-phenylethyl)pyrrolidin-3-yl]-7-(oxan-4-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one;2-(4-methylpyrrolidin-3-yl)-7-(oxan-4-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one;2-phenylacetaldehyde?
2-[4-methyl-1-(2-phenylethyl)pyrrolidin-3-yl]-7-(oxan-4-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one;2-(4-methylpyrrolidin-3-yl)-7-(oxan-4-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one;2-phenylacetaldehyde has a molecular weight of 831.04 g/mol, XLogP of 4.65, 9 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-methyl-1-(2-phenylethyl)pyrrolidin-3-yl]-7-(oxan-4-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one;2-(4-methylpyrrolidin-3-yl)-7-(oxan-4-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one;2-phenylacetaldehyde is sourced from PubChem (CID 158180208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).