2-[1-(cyclohexylmethyl)-4-methylpyrrolidin-3-yl]-7-(oxan-4-yl)-2,3-dihydro-1H-imidazo[5,1-f][1,2,4]triazin-4-one

C22H35N5O2 — CID 78147515

IUPAC2-[1-(cyclohexylmethyl)-4-methylpyrrolidin-3-yl]-7-(oxan-4-yl)-2,3-dihydro-1H-imidazo[5,1-f][1,2,4]triazin-4-one
SMILESCC1CN(CC2CCCCC2)CC1C1NC(=O)c2cnc(C3CCOCC3)n2N1
InChIInChI=1S/C22H35N5O2/c1-15-12-26(13-16-5-3-2-4-6-16)14-18(15)20-24-22(28)19-11-23-21(27(19)25-20)17-7-9-29-10-8-17/h11,15-18,20,25H,2-10,12-14H2,1H3,(H,24,28)
InChIKeyQALTZTILOTZDBR-UHFFFAOYSA-N
MW401.56 g/mol
LogP2.54
Rot. Bonds4

About 2-[1-(cyclohexylmethyl)-4-methylpyrrolidin-3-yl]-7-(oxan-4-yl)-2,3-dihydro-1H-imidazo[5,1-f][1,2,4]triazin-4-one

2-[1-(cyclohexylmethyl)-4-methylpyrrolidin-3-yl]-7-(oxan-4-yl)-2,3-dihydro-1H-imidazo[5,1-f][1,2,4]triazin-4-one (PubChem CID 78147515) has the molecular formula C22H35N5O2 and a molecular weight of 401.56 g/mol. Its IUPAC name is 2-[1-(cyclohexylmethyl)-4-methylpyrrolidin-3-yl]-7-(oxan-4-yl)-2,3-dihydro-1H-imidazo[5,1-f][1,2,4]triazin-4-one.

Molecular Properties

Compound Name2-[1-(cyclohexylmethyl)-4-methylpyrrolidin-3-yl]-7-(oxan-4-yl)-2,3-dihydro-1H-imidazo[5,1-f][1,2,4]triazin-4-one
PubChem CID78147515
Molecular FormulaC22H35N5O2
Molecular Weight401.56 g/mol
Exact Mass401.28
IUPAC Name2-[1-(cyclohexylmethyl)-4-methylpyrrolidin-3-yl]-7-(oxan-4-yl)-2,3-dihydro-1H-imidazo[5,1-f][1,2,4]triazin-4-one
SMILESCC1CN(CC2CCCCC2)CC1C1NC(=O)c2cnc(C3CCOCC3)n2N1
InChIInChI=1S/C22H35N5O2/c1-15-12-26(13-16-5-3-2-4-6-16)14-18(15)20-24-22(28)19-11-23-21(27(19)25-20)17-7-9-29-10-8-17/h11,15-18,20,25H,2-10,12-14H2,1H3,(H,24,28)
InChIKeyQALTZTILOTZDBR-UHFFFAOYSA-N
XLogP2.54
TPSA71.42 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.56
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(cyclohexylmethyl)-4-methylpyrrolidin-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-[1-(cyclohexylmethyl)-4-methylpyrrolidin-3-yl]-7-(oxan-4-yl)-2,3-dihydro-1H-imidazo[5,1-f][1,2,4]triazin-4-one (CID 78147515) is 2-[1-(cyclohexylmethyl)-4-methylpyrrolidin-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-[1-(cyclohexylmethyl)-4-methylpyrrolidin-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-[1-(cyclohexylmethyl)-4-methylpyrrolidin-3-yl]-7-(oxan-4-yl)-2,3-dihydro-1H-imidazo[5,1-f][1,2,4]triazin-4-one is CC1CN(CC2CCCCC2)CC1C1NC(=O)c2cnc(C3CCOCC3)n2N1.
What is the InChIKey of 2-[1-(cyclohexylmethyl)-4-methylpyrrolidin-3-yl]-7-(oxan-4-yl)-2,3-dihydro-1H-imidazo[5,1-f][1,2,4]triazin-4-one?
The InChIKey is QALTZTILOTZDBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H35N5O2/c1-15-12-26(13-16-5-3-2-4-6-16)14-18(15)20-24-22(28)19-11-23-21(27(19)25-20)17-7-9-29-10-8-17/h11,15-18,20,25H,2-10,12-14H2,1H3,(H,24,28).
What are the key properties of 2-[1-(cyclohexylmethyl)-4-methylpyrrolidin-3-yl]-7-(oxan-4-yl)-2,3-dihydro-1H-imidazo[5,1-f][1,2,4]triazin-4-one?
2-[1-(cyclohexylmethyl)-4-methylpyrrolidin-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 401.56 g/mol, XLogP of 2.54, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(cyclohexylmethyl)-4-methylpyrrolidin-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 78147515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).