1-N-[[(2S)-oxolan-2-yl]methyl]-6-N-(1H-pyrazolo[4,3-b]pyridin-3-yl)isoquinoline-1,6-diamine

C20H20N6O — CID 163407754

IUPAC1-N-[[(2S)-oxolan-2-yl]methyl]-6-N-(1H-pyrazolo[4,3-b]pyridin-3-yl)isoquinoline-1,6-diamine
SMILESc1cnc2c(Nc3ccc4c(NC[C@@H]5CCCO5)nccc4c3)n[nH]c2c1
InChIInChI=1S/C20H20N6O/c1-4-17-18(21-8-1)20(26-25-17)24-14-5-6-16-13(11-14)7-9-22-19(16)23-12-15-3-2-10-27-15/h1,4-9,11,15H,2-3,10,12H2,(H,22,23)(H2,24,25,26)/t15-/m0/s1
InChIKeyXHXYLVLLPVLDJZ-HNNXBMFYSA-N
MW360.42 g/mol
LogP3.84
Rot. Bonds5

About 1-N-[[(2S)-oxolan-2-yl]methyl]-6-N-(1H-pyrazolo[4,3-b]pyridin-3-yl)isoquinoline-1,6-diamine

1-N-[[(2S)-oxolan-2-yl]methyl]-6-N-(1H-pyrazolo[4,3-b]pyridin-3-yl)isoquinoline-1,6-diamine (PubChem CID 163407754) has the molecular formula C20H20N6O and a molecular weight of 360.42 g/mol. Its IUPAC name is 1-N-[[(2S)-oxolan-2-yl]methyl]-6-N-(1H-pyrazolo[4,3-b]pyridin-3-yl)isoquinoline-1,6-diamine.

Molecular Properties

Compound Name1-N-[[(2S)-oxolan-2-yl]methyl]-6-N-(1H-pyrazolo[4,3-b]pyridin-3-yl)isoquinoline-1,6-diamine
PubChem CID163407754
Molecular FormulaC20H20N6O
Molecular Weight360.42 g/mol
Exact Mass360.17
IUPAC Name1-N-[[(2S)-oxolan-2-yl]methyl]-6-N-(1H-pyrazolo[4,3-b]pyridin-3-yl)isoquinoline-1,6-diamine
SMILESc1cnc2c(Nc3ccc4c(NC[C@@H]5CCCO5)nccc4c3)n[nH]c2c1
InChIInChI=1S/C20H20N6O/c1-4-17-18(21-8-1)20(26-25-17)24-14-5-6-16-13(11-14)7-9-22-19(16)23-12-15-3-2-10-27-15/h1,4-9,11,15H,2-3,10,12H2,(H,22,23)(H2,24,25,26)/t15-/m0/s1
InChIKeyXHXYLVLLPVLDJZ-HNNXBMFYSA-N
XLogP3.84
TPSA87.75 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.42
LogP ≤ 53.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-N-[[(2S)-oxolan-2-yl]methyl]-6-N-(1H-pyrazolo[4,3-b]pyridin-3-yl)isoquinoline-1,6-diamine?
The IUPAC name of 1-N-[[(2S)-oxolan-2-yl]methyl]-6-N-(1H-pyrazolo[4,3-b]pyridin-3-yl)isoquinoline-1,6-diamine (CID 163407754) is 1-N-[[(2S)-oxolan-2-yl]methyl]-6-N-(1H-pyrazolo[4,3-b]pyridin-3-yl)isoquinoline-1,6-diamine.
What is the SMILES notation for 1-N-[[(2S)-oxolan-2-yl]methyl]-6-N-(1H-pyrazolo[4,3-b]pyridin-3-yl)isoquinoline-1,6-diamine?
The canonical SMILES for 1-N-[[(2S)-oxolan-2-yl]methyl]-6-N-(1H-pyrazolo[4,3-b]pyridin-3-yl)isoquinoline-1,6-diamine is c1cnc2c(Nc3ccc4c(NC[C@@H]5CCCO5)nccc4c3)n[nH]c2c1.
What is the InChIKey of 1-N-[[(2S)-oxolan-2-yl]methyl]-6-N-(1H-pyrazolo[4,3-b]pyridin-3-yl)isoquinoline-1,6-diamine?
The InChIKey is XHXYLVLLPVLDJZ-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H20N6O/c1-4-17-18(21-8-1)20(26-25-17)24-14-5-6-16-13(11-14)7-9-22-19(16)23-12-15-3-2-10-27-15/h1,4-9,11,15H,2-3,10,12H2,(H,22,23)(H2,24,25,26)/t15-/m0/s1.
What are the key properties of 1-N-[[(2S)-oxolan-2-yl]methyl]-6-N-(1H-pyrazolo[4,3-b]pyridin-3-yl)isoquinoline-1,6-diamine?
1-N-[[(2S)-oxolan-2-yl]methyl]-6-N-(1H-pyrazolo[4,3-b]pyridin-3-yl)isoquinoline-1,6-diamine has a molecular weight of 360.42 g/mol, XLogP of 3.84, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[[(2S)-oxolan-2-yl]methyl]-6-N-(1H-pyrazolo[4,3-b]pyridin-3-yl)isoquinoline-1,6-diamine is sourced from PubChem (CID 163407754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).