LOJFDCLZRGKRBD-UHFFFAOYSA-N

C21H24N8O — CID 72715382

IUPAC2-[4-[1-[6-(1,4-diazepan-1-yl)-2-pyridinyl]pyrazolo[4,3-c]pyridin-6-yl]pyrazol-1-yl]ethanol
SMILESOCCn1cc(-c2cc3c(cn2)cnn3-c2cccc(N3CCCNCC3)n2)cn1
InChIInChI=1S/C21H24N8O/c30-10-9-28-15-17(14-24-28)18-11-19-16(12-23-18)13-25-29(19)21-4-1-3-20(26-21)27-7-2-5-22-6-8-27/h1,3-4,11-15,22,30H,2,5-10H2
InChIKeyLOJFDCLZRGKRBD-UHFFFAOYSA-N
MW404.48 g/mol
LogP1.47
Rot. Bonds5

About LOJFDCLZRGKRBD-UHFFFAOYSA-N

LOJFDCLZRGKRBD-UHFFFAOYSA-N (PubChem CID 72715382) has the molecular formula C21H24N8O and a molecular weight of 404.48 g/mol. Its IUPAC name is 2-[4-[1-[6-(1,4-diazepan-1-yl)-2-pyridinyl]pyrazolo[4,3-c]pyridin-6-yl]pyrazol-1-yl]ethanol.

Molecular Properties

Compound NameLOJFDCLZRGKRBD-UHFFFAOYSA-N
PubChem CID72715382
Molecular FormulaC21H24N8O
Molecular Weight404.48 g/mol
Exact Mass404.21
IUPAC Name2-[4-[1-[6-(1,4-diazepan-1-yl)-2-pyridinyl]pyrazolo[4,3-c]pyridin-6-yl]pyrazol-1-yl]ethanol
SMILESOCCn1cc(-c2cc3c(cn2)cnn3-c2cccc(N3CCCNCC3)n2)cn1
InChIInChI=1S/C21H24N8O/c30-10-9-28-15-17(14-24-28)18-11-19-16(12-23-18)13-25-29(19)21-4-1-3-20(26-21)27-7-2-5-22-6-8-27/h1,3-4,11-15,22,30H,2,5-10H2
InChIKeyLOJFDCLZRGKRBD-UHFFFAOYSA-N
XLogP1.47
TPSA96.92 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.48
LogP ≤ 51.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of LOJFDCLZRGKRBD-UHFFFAOYSA-N?
The IUPAC name of LOJFDCLZRGKRBD-UHFFFAOYSA-N (CID 72715382) is 2-[4-[1-[6-(1,4-diazepan-1-yl)-2-pyridinyl]pyrazolo[4,3-c]pyridin-6-yl]pyrazol-1-yl]ethanol.
What is the SMILES notation for LOJFDCLZRGKRBD-UHFFFAOYSA-N?
The canonical SMILES for LOJFDCLZRGKRBD-UHFFFAOYSA-N is OCCn1cc(-c2cc3c(cn2)cnn3-c2cccc(N3CCCNCC3)n2)cn1.
What is the InChIKey of LOJFDCLZRGKRBD-UHFFFAOYSA-N?
The InChIKey is LOJFDCLZRGKRBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N8O/c30-10-9-28-15-17(14-24-28)18-11-19-16(12-23-18)13-25-29(19)21-4-1-3-20(26-21)27-7-2-5-22-6-8-27/h1,3-4,11-15,22,30H,2,5-10H2.
What are the key properties of LOJFDCLZRGKRBD-UHFFFAOYSA-N?
LOJFDCLZRGKRBD-UHFFFAOYSA-N has a molecular weight of 404.48 g/mol, XLogP of 1.47, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for LOJFDCLZRGKRBD-UHFFFAOYSA-N is sourced from PubChem (CID 72715382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).