2-(4-methylpyrrolidin-3-yl)-7-(oxan-4-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one;2-[4-methyl-1-(quinolin-6-ylmethyl)pyrrolidin-3-yl]-7-(oxan-4-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one;quinoline-6-carbaldehyde

C50H56N12O5 — CID 157160949

IUPAC2-(4-methylpyrrolidin-3-yl)-7-(oxan-4-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one;2-[4-methyl-1-(quinolin-6-ylmethyl)pyrrolidin-3-yl]-7-(oxan-4-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one;quinoline-6-carbaldehyde
SMILESCC1CN(Cc2ccc3ncccc3c2)CC1c1nn2c(C3CCOCC3)ncc2c(=O)[nH]1.CC1CNCC1c1nn2c(C3CCOCC3)ncc2c(=O)[nH]1.O=Cc1ccc2ncccc2c1
InChIInChI=1S/C25H28N6O2.C15H21N5O2.C10H7NO/c1-16-13-30(14-17-4-5-21-19(11-17)3-2-8-26-21)15-20(16)23-28-25(32)22-12-27-24(31(22)29-23)18-6-9-33-10-7-18;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;12-7-8-3-4-10-9(6-8)2-1-5-11-10/h2-5,8,11-12,16,18,20H,6-7,9-10,13-15H2,1H3,(H,28,29,32);8-11,16H,2-7H2,1H3,(H,18,19,21);1-7H
InChIKeyAMJFZASMEZBXOR-UHFFFAOYSA-N
MW905.08 g/mol
LogP5.78
Rot. Bonds7

About 2-(4-methylpyrrolidin-3-yl)-7-(oxan-4-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one;2-[4-methyl-1-(quinolin-6-ylmethyl)pyrrolidin-3-yl]-7-(oxan-4-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one;quinoline-6-carbaldehyde

2-(4-methylpyrrolidin-3-yl)-7-(oxan-4-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one;2-[4-methyl-1-(quinolin-6-ylmethyl)pyrrolidin-3-yl]-7-(oxan-4-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one;quinoline-6-carbaldehyde (PubChem CID 157160949) has the molecular formula C50H56N12O5 and a molecular weight of 905.08 g/mol. Its IUPAC name is 2-(4-methylpyrrolidin-3-yl)-7-(oxan-4-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one;2-[4-methyl-1-(quinolin-6-ylmethyl)pyrrolidin-3-yl]-7-(oxan-4-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one;quinoline-6-carbaldehyde.

Molecular Properties

Compound Name2-(4-methylpyrrolidin-3-yl)-7-(oxan-4-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one;2-[4-methyl-1-(quinolin-6-ylmethyl)pyrrolidin-3-yl]-7-(oxan-4-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one;quinoline-6-carbaldehyde
PubChem CID157160949
Molecular FormulaC50H56N12O5
Molecular Weight905.08 g/mol
Exact Mass904.45
IUPAC Name2-(4-methylpyrrolidin-3-yl)-7-(oxan-4-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one;2-[4-methyl-1-(quinolin-6-ylmethyl)pyrrolidin-3-yl]-7-(oxan-4-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one;quinoline-6-carbaldehyde
SMILESCC1CN(Cc2ccc3ncccc3c2)CC1c1nn2c(C3CCOCC3)ncc2c(=O)[nH]1.CC1CNCC1c1nn2c(C3CCOCC3)ncc2c(=O)[nH]1.O=Cc1ccc2ncccc2c1
InChIInChI=1S/C25H28N6O2.C15H21N5O2.C10H7NO/c1-16-13-30(14-17-4-5-21-19(11-17)3-2-8-26-21)15-20(16)23-28-25(32)22-12-27-24(31(22)29-23)18-6-9-33-10-7-18;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;12-7-8-3-4-10-9(6-8)2-1-5-11-10/h2-5,8,11-12,16,18,20H,6-7,9-10,13-15H2,1H3,(H,28,29,32);8-11,16H,2-7H2,1H3,(H,18,19,21);1-7H
InChIKeyAMJFZASMEZBXOR-UHFFFAOYSA-N
XLogP5.78
TPSA202.68 Ų
H-Bond Donors3
H-Bond Acceptors15
Rotatable Bonds7
Heavy Atoms67
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500905.08
LogP ≤ 55.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze 2-(4-methylpyrrolidin-3-yl)-7-(oxan-4-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one;2-[4-methyl-1-(quinolin-6-ylmethyl)pyrrolidin-3-yl]-7-(oxan-4-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one;quinoline-6-carbaldehyde with MolForge

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Related Compounds

6-methylpyridine-3-carbaldehyde;2-(4-methylpyrrolidin-3-yl)-7-(oxan-4-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one;2-[4-methyl-1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrrolidin-3-yl]-7-(oxan-4-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one
CID 159083791
2-[1-[(4-fluoro-3-methylphenyl)methyl]-4-methylpyrrolidin-3-yl]-7-(oxan-4-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one;4-fluoro-3-(trifluoromethyl)benzaldehyde;2-(4-methylpyrrolidin-3-yl)-7-(oxan-4-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one
CID 159456223
4-methylbenzaldehyde;2-(4-methylpyrrolidin-3-yl)-7-(oxan-4-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one;2-[4-methyl-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]-7-(oxan-4-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one
CID 160486456
2-(4-methylpyrrolidin-3-yl)-7-(oxan-4-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one;2-[4-methyl-1-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]-7-(oxan-4-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one;2-(trifluoromethyl)benzaldehyde
CID 161039121
methane;6-methylpyridine-3-carbaldehyde;2-(4-methylpyrrolidin-3-yl)-7-(oxan-4-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one;2-[4-methyl-1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrrolidin-3-yl]-7-(oxan-4-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one
CID 161437085
6-ethyl-4-[7-(imidazol-1-ylmethyl)-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-1-oxo-3,4-dihydroisoquinolin-2-yl]-N-[[1-(oxane-4-carbonyl)azetidin-3-yl]methyl]quinoline-8-carboxamide
CID 167314227
6-ethyl-4-[7-(imidazol-1-ylmethyl)-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-1-oxo-3,4-dihydroisoquinolin-2-yl]-N-[1-(oxane-4-carbonyl)azetidin-3-yl]quinoline-8-carboxamide
CID 167314369
6-ethyl-4-[7-(imidazol-1-ylmethyl)-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-1-oxo-3,4-dihydroisoquinolin-2-yl]-N-(oxan-4-yl)quinoline-8-carboxamide
CID 167314488
N-[8-fluoro-3-[8-fluoro-2-methyl-6-[[5-(3-methyliminopyrrolidin-1-yl)cinnoline-8-carbonyl]amino]imidazo[1,2-a]pyridin-3-yl]-2-methylimidazo[1,2-a]pyridin-6-yl]-5-[3-(methylamino)pyrrolidin-1-yl]cinnoline-8-carboxamide
CID 167500329
N-[8-fluoro-3-[8-fluoro-2-methyl-6-[[5-[(3S)-3-(methylamino)pyrrolidin-1-yl]cinnoline-8-carbonyl]amino]imidazo[1,2-a]pyridin-3-yl]-2-methylimidazo[1,2-a]pyridin-6-yl]-5-[3-(methylamino)pyrrolidin-1-yl]cinnoline-8-carboxamide
CID 169666837
8-methyl-7-(6-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carbonyl)-1-(oxan-4-yl)-5H-imidazo[1,5-a]quinoxalin-4-one
CID 58575316
8-methyl-7-(8-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carbonyl)-1-(oxan-4-yl)-5H-imidazo[1,5-a]quinoxalin-4-one
CID 58575544

Frequently Asked Questions

What is the IUPAC name of 2-(4-methylpyrrolidin-3-yl)-7-(oxan-4-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one;2-[4-methyl-1-(quinolin-6-ylmethyl)pyrrolidin-3-yl]-7-(oxan-4-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one;quinoline-6-carbaldehyde?
The IUPAC name of 2-(4-methylpyrrolidin-3-yl)-7-(oxan-4-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one;2-[4-methyl-1-(quinolin-6-ylmethyl)pyrrolidin-3-yl]-7-(oxan-4-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one;quinoline-6-carbaldehyde (CID 157160949) is 2-(4-methylpyrrolidin-3-yl)-7-(oxan-4-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one;2-[4-methyl-1-(quinolin-6-ylmethyl)pyrrolidin-3-yl]-7-(oxan-4-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one;quinoline-6-carbaldehyde.
What is the SMILES notation for 2-(4-methylpyrrolidin-3-yl)-7-(oxan-4-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one;2-[4-methyl-1-(quinolin-6-ylmethyl)pyrrolidin-3-yl]-7-(oxan-4-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one;quinoline-6-carbaldehyde?
The canonical SMILES for 2-(4-methylpyrrolidin-3-yl)-7-(oxan-4-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one;2-[4-methyl-1-(quinolin-6-ylmethyl)pyrrolidin-3-yl]-7-(oxan-4-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one;quinoline-6-carbaldehyde is CC1CN(Cc2ccc3ncccc3c2)CC1c1nn2c(C3CCOCC3)ncc2c(=O)[nH]1.CC1CNCC1c1nn2c(C3CCOCC3)ncc2c(=O)[nH]1.O=Cc1ccc2ncccc2c1.
What is the InChIKey of 2-(4-methylpyrrolidin-3-yl)-7-(oxan-4-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one;2-[4-methyl-1-(quinolin-6-ylmethyl)pyrrolidin-3-yl]-7-(oxan-4-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one;quinoline-6-carbaldehyde?
The InChIKey is AMJFZASMEZBXOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N6O2.C15H21N5O2.C10H7NO/c1-16-13-30(14-17-4-5-21-19(11-17)3-2-8-26-21)15-20(16)23-28-25(32)22-12-27-24(31(22)29-23)18-6-9-33-10-7-18;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;12-7-8-3-4-10-9(6-8)2-1-5-11-10/h2-5,8,11-12,16,18,20H,6-7,9-10,13-15H2,1H3,(H,28,29,32);8-11,16H,2-7H2,1H3,(H,18,19,21);1-7H.
What are the key properties of 2-(4-methylpyrrolidin-3-yl)-7-(oxan-4-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one;2-[4-methyl-1-(quinolin-6-ylmethyl)pyrrolidin-3-yl]-7-(oxan-4-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one;quinoline-6-carbaldehyde?
2-(4-methylpyrrolidin-3-yl)-7-(oxan-4-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one;2-[4-methyl-1-(quinolin-6-ylmethyl)pyrrolidin-3-yl]-7-(oxan-4-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one;quinoline-6-carbaldehyde has a molecular weight of 905.08 g/mol, XLogP of 5.78, 7 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylpyrrolidin-3-yl)-7-(oxan-4-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one;2-[4-methyl-1-(quinolin-6-ylmethyl)pyrrolidin-3-yl]-7-(oxan-4-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one;quinoline-6-carbaldehyde is sourced from PubChem (CID 157160949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).