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

C48H54N14O5 — CID 157316707

IUPAC2-(4-methylpyrrolidin-3-yl)-7-(oxan-4-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one;2-[4-methyl-1-(quinoxalin-6-ylmethyl)pyrrolidin-3-yl]-7-(oxan-4-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one;quinoxaline-6-carbaldehyde
SMILESCC1CN(Cc2ccc3nccnc3c2)CC1c1nn2c(C3CCOCC3)ncc2c(=O)[nH]1.CC1CNCC1c1nn2c(C3CCOCC3)ncc2c(=O)[nH]1.O=Cc1ccc2nccnc2c1
InChIInChI=1S/C24H27N7O2.C15H21N5O2.C9H6N2O/c1-15-12-30(13-16-2-3-19-20(10-16)26-7-6-25-19)14-18(15)22-28-24(32)21-11-27-23(31(21)29-22)17-4-8-33-9-5-17;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;12-6-7-1-2-8-9(5-7)11-4-3-10-8/h2-3,6-7,10-11,15,17-18H,4-5,8-9,12-14H2,1H3,(H,28,29,32);8-11,16H,2-7H2,1H3,(H,18,19,21);1-6H
InChIKeyBDRHKZAKKSDSGZ-UHFFFAOYSA-N
MW907.05 g/mol
LogP4.57
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-(quinoxalin-6-ylmethyl)pyrrolidin-3-yl]-7-(oxan-4-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one;quinoxaline-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-(quinoxalin-6-ylmethyl)pyrrolidin-3-yl]-7-(oxan-4-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one;quinoxaline-6-carbaldehyde (PubChem CID 157316707) has the molecular formula C48H54N14O5 and a molecular weight of 907.05 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-(quinoxalin-6-ylmethyl)pyrrolidin-3-yl]-7-(oxan-4-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one;quinoxaline-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-(quinoxalin-6-ylmethyl)pyrrolidin-3-yl]-7-(oxan-4-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one;quinoxaline-6-carbaldehyde
PubChem CID157316707
Molecular FormulaC48H54N14O5
Molecular Weight907.05 g/mol
Exact Mass906.44
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-(quinoxalin-6-ylmethyl)pyrrolidin-3-yl]-7-(oxan-4-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one;quinoxaline-6-carbaldehyde
SMILESCC1CN(Cc2ccc3nccnc3c2)CC1c1nn2c(C3CCOCC3)ncc2c(=O)[nH]1.CC1CNCC1c1nn2c(C3CCOCC3)ncc2c(=O)[nH]1.O=Cc1ccc2nccnc2c1
InChIInChI=1S/C24H27N7O2.C15H21N5O2.C9H6N2O/c1-15-12-30(13-16-2-3-19-20(10-16)26-7-6-25-19)14-18(15)22-28-24(32)21-11-27-23(31(21)29-22)17-4-8-33-9-5-17;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;12-6-7-1-2-8-9(5-7)11-4-3-10-8/h2-3,6-7,10-11,15,17-18H,4-5,8-9,12-14H2,1H3,(H,28,29,32);8-11,16H,2-7H2,1H3,(H,18,19,21);1-6H
InChIKeyBDRHKZAKKSDSGZ-UHFFFAOYSA-N
XLogP4.57
TPSA228.46 Ų
H-Bond Donors3
H-Bond Acceptors17
Rotatable Bonds7
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500907.05
LogP ≤ 54.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1017

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-(quinoxalin-6-ylmethyl)pyrrolidin-3-yl]-7-(oxan-4-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one;quinoxaline-6-carbaldehyde with MolForge

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Related Compounds

US9434733, 2-[4-methyl-1-(quinoxalin-6-ylmethyl)pyrrolidin-3-yl]-7-tetrahydropyran-4-yl-3H-imidazo[5,1-f][1,2,4]triazin-4-one
CID 78147272
7-[(1S,4S)-5-(4-fluorophenyl)-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl]-8-methyl-1-(oxan-4-yl)-5H-imidazo[1,5-a]quinoxalin-4-one
CID 58575020
7-[(1S,4S)-5-(3-fluorophenyl)-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl]-8-methyl-1-(oxan-4-yl)-5H-imidazo[1,5-a]quinoxalin-4-one
CID 58575359
2-[4-methyl-1-(quinoxalin-6-ylmethyl)pyrrolidin-3-yl]-7-(oxan-4-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one
CID 136267676
N-[3-(difluoromethyl)-1-[4-[4-[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]butoxy]butylcarbamoyl]phenyl]pyrazol-4-yl]-5-piperazin-1-ylpyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 138728396
21-(4-Fluorophenyl)-5-(oxan-4-yl)-4,6,10,15,19,20-hexazahexacyclo[11.10.0.03,11.04,8.015,23.018,22]tricosa-1,3(11),5,7,12,18(22),20-heptaene-9,14-dione
CID 144048677
21-(3-Fluorophenyl)-5-(oxan-4-yl)-4,6,10,15,19,20-hexazahexacyclo[11.10.0.03,11.04,8.015,23.018,22]tricosa-1,3(11),5,7,12,18(22),20-heptaene-9,14-dione
CID 144048692
N-[3-(difluoromethyl)-1-[4-[4-[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]butoxy]butylcarbamoyl]phenyl]pyrazol-4-yl]-5-piperidin-1-ylpyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 148004163
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

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-(quinoxalin-6-ylmethyl)pyrrolidin-3-yl]-7-(oxan-4-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one;quinoxaline-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-(quinoxalin-6-ylmethyl)pyrrolidin-3-yl]-7-(oxan-4-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one;quinoxaline-6-carbaldehyde (CID 157316707) 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-(quinoxalin-6-ylmethyl)pyrrolidin-3-yl]-7-(oxan-4-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one;quinoxaline-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-(quinoxalin-6-ylmethyl)pyrrolidin-3-yl]-7-(oxan-4-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one;quinoxaline-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-(quinoxalin-6-ylmethyl)pyrrolidin-3-yl]-7-(oxan-4-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one;quinoxaline-6-carbaldehyde is CC1CN(Cc2ccc3nccnc3c2)CC1c1nn2c(C3CCOCC3)ncc2c(=O)[nH]1.CC1CNCC1c1nn2c(C3CCOCC3)ncc2c(=O)[nH]1.O=Cc1ccc2nccnc2c1.
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-(quinoxalin-6-ylmethyl)pyrrolidin-3-yl]-7-(oxan-4-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one;quinoxaline-6-carbaldehyde?
The InChIKey is BDRHKZAKKSDSGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N7O2.C15H21N5O2.C9H6N2O/c1-15-12-30(13-16-2-3-19-20(10-16)26-7-6-25-19)14-18(15)22-28-24(32)21-11-27-23(31(21)29-22)17-4-8-33-9-5-17;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;12-6-7-1-2-8-9(5-7)11-4-3-10-8/h2-3,6-7,10-11,15,17-18H,4-5,8-9,12-14H2,1H3,(H,28,29,32);8-11,16H,2-7H2,1H3,(H,18,19,21);1-6H.
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-(quinoxalin-6-ylmethyl)pyrrolidin-3-yl]-7-(oxan-4-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one;quinoxaline-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-(quinoxalin-6-ylmethyl)pyrrolidin-3-yl]-7-(oxan-4-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one;quinoxaline-6-carbaldehyde has a molecular weight of 907.05 g/mol, XLogP of 4.57, 7 rotatable bonds, 3 hydrogen bond donors, and 17 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-(quinoxalin-6-ylmethyl)pyrrolidin-3-yl]-7-(oxan-4-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one;quinoxaline-6-carbaldehyde is sourced from PubChem (CID 157316707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).