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

C23H31N5O4 — CID 78146923

IUPAC2-[4-methoxy-1-[(4-methoxyphenyl)methyl]pyrrolidin-3-yl]-7-(oxan-4-yl)-2,3-dihydro-1H-imidazo[5,1-f][1,2,4]triazin-4-one
SMILESCOc1ccc(CN2CC(OC)C(C3NC(=O)c4cnc(C5CCOCC5)n4N3)C2)cc1
InChIInChI=1S/C23H31N5O4/c1-30-17-5-3-15(4-6-17)12-27-13-18(20(14-27)31-2)21-25-23(29)19-11-24-22(28(19)26-21)16-7-9-32-10-8-16/h3-6,11,16,18,20-21,26H,7-10,12-14H2,1-2H3,(H,25,29)
InChIKeyOEPYAAJCVUOZPN-UHFFFAOYSA-N
MW441.53 g/mol
LogP1.55
Rot. Bonds6

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

2-[4-methoxy-1-[(4-methoxyphenyl)methyl]pyrrolidin-3-yl]-7-(oxan-4-yl)-2,3-dihydro-1H-imidazo[5,1-f][1,2,4]triazin-4-one (PubChem CID 78146923) has the molecular formula C23H31N5O4 and a molecular weight of 441.53 g/mol. Its IUPAC name is 2-[4-methoxy-1-[(4-methoxyphenyl)methyl]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-methoxy-1-[(4-methoxyphenyl)methyl]pyrrolidin-3-yl]-7-(oxan-4-yl)-2,3-dihydro-1H-imidazo[5,1-f][1,2,4]triazin-4-one
PubChem CID78146923
Molecular FormulaC23H31N5O4
Molecular Weight441.53 g/mol
Exact Mass441.24
IUPAC Name2-[4-methoxy-1-[(4-methoxyphenyl)methyl]pyrrolidin-3-yl]-7-(oxan-4-yl)-2,3-dihydro-1H-imidazo[5,1-f][1,2,4]triazin-4-one
SMILESCOc1ccc(CN2CC(OC)C(C3NC(=O)c4cnc(C5CCOCC5)n4N3)C2)cc1
InChIInChI=1S/C23H31N5O4/c1-30-17-5-3-15(4-6-17)12-27-13-18(20(14-27)31-2)21-25-23(29)19-11-24-22(28(19)26-21)16-7-9-32-10-8-16/h3-6,11,16,18,20-21,26H,7-10,12-14H2,1-2H3,(H,25,29)
InChIKeyOEPYAAJCVUOZPN-UHFFFAOYSA-N
XLogP1.55
TPSA89.88 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.53
LogP ≤ 51.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[4-methoxy-1-[(4-methoxyphenyl)methyl]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-methoxy-1-[(4-methoxyphenyl)methyl]pyrrolidin-3-yl]-7-(oxan-4-yl)-2,3-dihydro-1H-imidazo[5,1-f][1,2,4]triazin-4-one (CID 78146923) is 2-[4-methoxy-1-[(4-methoxyphenyl)methyl]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-methoxy-1-[(4-methoxyphenyl)methyl]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-methoxy-1-[(4-methoxyphenyl)methyl]pyrrolidin-3-yl]-7-(oxan-4-yl)-2,3-dihydro-1H-imidazo[5,1-f][1,2,4]triazin-4-one is COc1ccc(CN2CC(OC)C(C3NC(=O)c4cnc(C5CCOCC5)n4N3)C2)cc1.
What is the InChIKey of 2-[4-methoxy-1-[(4-methoxyphenyl)methyl]pyrrolidin-3-yl]-7-(oxan-4-yl)-2,3-dihydro-1H-imidazo[5,1-f][1,2,4]triazin-4-one?
The InChIKey is OEPYAAJCVUOZPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N5O4/c1-30-17-5-3-15(4-6-17)12-27-13-18(20(14-27)31-2)21-25-23(29)19-11-24-22(28(19)26-21)16-7-9-32-10-8-16/h3-6,11,16,18,20-21,26H,7-10,12-14H2,1-2H3,(H,25,29).
What are the key properties of 2-[4-methoxy-1-[(4-methoxyphenyl)methyl]pyrrolidin-3-yl]-7-(oxan-4-yl)-2,3-dihydro-1H-imidazo[5,1-f][1,2,4]triazin-4-one?
2-[4-methoxy-1-[(4-methoxyphenyl)methyl]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 441.53 g/mol, XLogP of 1.55, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-methoxy-1-[(4-methoxyphenyl)methyl]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 78146923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).