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

C24H29N7O2 — CID 78147272

IUPAC2-[4-methyl-1-(quinoxalin-6-ylmethyl)pyrrolidin-3-yl]-7-(oxan-4-yl)-2,3-dihydro-1H-imidazo[5,1-f][1,2,4]triazin-4-one
SMILESCC1CN(Cc2ccc3nccnc3c2)CC1C1NC(=O)c2cnc(C3CCOCC3)n2N1
InChIInChI=1S/C24H29N7O2/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/h2-3,6-7,10-11,15,17-18,22,29H,4-5,8-9,12-14H2,1H3,(H,28,32)
InChIKeyJPYSZLXDBRFWQT-UHFFFAOYSA-N
MW447.54 g/mol
LogP2.10
Rot. Bonds4

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

2-[4-methyl-1-(quinoxalin-6-ylmethyl)pyrrolidin-3-yl]-7-(oxan-4-yl)-2,3-dihydro-1H-imidazo[5,1-f][1,2,4]triazin-4-one (PubChem CID 78147272) has the molecular formula C24H29N7O2 and a molecular weight of 447.54 g/mol. Its IUPAC name is 2-[4-methyl-1-(quinoxalin-6-ylmethyl)pyrrolidin-3-yl]-7-(oxan-4-yl)-2,3-dihydro-1H-imidazo[5,1-f][1,2,4]triazin-4-one.

Molecular Properties

Compound Name2-[4-methyl-1-(quinoxalin-6-ylmethyl)pyrrolidin-3-yl]-7-(oxan-4-yl)-2,3-dihydro-1H-imidazo[5,1-f][1,2,4]triazin-4-one
PubChem CID78147272
Molecular FormulaC24H29N7O2
Molecular Weight447.54 g/mol
Exact Mass447.24
IUPAC Name2-[4-methyl-1-(quinoxalin-6-ylmethyl)pyrrolidin-3-yl]-7-(oxan-4-yl)-2,3-dihydro-1H-imidazo[5,1-f][1,2,4]triazin-4-one
SMILESCC1CN(Cc2ccc3nccnc3c2)CC1C1NC(=O)c2cnc(C3CCOCC3)n2N1
InChIInChI=1S/C24H29N7O2/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/h2-3,6-7,10-11,15,17-18,22,29H,4-5,8-9,12-14H2,1H3,(H,28,32)
InChIKeyJPYSZLXDBRFWQT-UHFFFAOYSA-N
XLogP2.10
TPSA97.20 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.54
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[4-methyl-1-(quinoxalin-6-ylmethyl)pyrrolidin-3-yl]-7-(oxan-4-yl)-2,3-dihydro-1H-imidazo[5,1-f][1,2,4]triazin-4-one?
The IUPAC name of 2-[4-methyl-1-(quinoxalin-6-ylmethyl)pyrrolidin-3-yl]-7-(oxan-4-yl)-2,3-dihydro-1H-imidazo[5,1-f][1,2,4]triazin-4-one (CID 78147272) is 2-[4-methyl-1-(quinoxalin-6-ylmethyl)pyrrolidin-3-yl]-7-(oxan-4-yl)-2,3-dihydro-1H-imidazo[5,1-f][1,2,4]triazin-4-one.
What is the SMILES notation for 2-[4-methyl-1-(quinoxalin-6-ylmethyl)pyrrolidin-3-yl]-7-(oxan-4-yl)-2,3-dihydro-1H-imidazo[5,1-f][1,2,4]triazin-4-one?
The canonical SMILES for 2-[4-methyl-1-(quinoxalin-6-ylmethyl)pyrrolidin-3-yl]-7-(oxan-4-yl)-2,3-dihydro-1H-imidazo[5,1-f][1,2,4]triazin-4-one is CC1CN(Cc2ccc3nccnc3c2)CC1C1NC(=O)c2cnc(C3CCOCC3)n2N1.
What is the InChIKey of 2-[4-methyl-1-(quinoxalin-6-ylmethyl)pyrrolidin-3-yl]-7-(oxan-4-yl)-2,3-dihydro-1H-imidazo[5,1-f][1,2,4]triazin-4-one?
The InChIKey is JPYSZLXDBRFWQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N7O2/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/h2-3,6-7,10-11,15,17-18,22,29H,4-5,8-9,12-14H2,1H3,(H,28,32).
What are the key properties of 2-[4-methyl-1-(quinoxalin-6-ylmethyl)pyrrolidin-3-yl]-7-(oxan-4-yl)-2,3-dihydro-1H-imidazo[5,1-f][1,2,4]triazin-4-one?
2-[4-methyl-1-(quinoxalin-6-ylmethyl)pyrrolidin-3-yl]-7-(oxan-4-yl)-2,3-dihydro-1H-imidazo[5,1-f][1,2,4]triazin-4-one has a molecular weight of 447.54 g/mol, XLogP of 2.10, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-methyl-1-(quinoxalin-6-ylmethyl)pyrrolidin-3-yl]-7-(oxan-4-yl)-2,3-dihydro-1H-imidazo[5,1-f][1,2,4]triazin-4-one is sourced from PubChem (CID 78147272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).