methyl 5-(1-oxa-9-azaspiro[5.5]undecan-4-yl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-3-carboxylate;dihydrochloride

C17H28Cl2N4O3 — CID 154920793

IUPACmethyl 5-(1-oxa-9-azaspiro[5.5]undecan-4-yl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-3-carboxylate;dihydrochloride
SMILESCOC(=O)c1n[nH]c2c1CN(C1CCOC3(CCNCC3)C1)CC2.Cl.Cl
InChIInChI=1S/C17H26N4O3.2ClH/c1-23-16(22)15-13-11-21(8-2-14(13)19-20-15)12-3-9-24-17(10-12)4-6-18-7-5-17;;/h12,18H,2-11H2,1H3,(H,19,20);2*1H
InChIKeyRACONJOHVFPJCG-UHFFFAOYSA-N
MW407.34 g/mol
LogP1.70
Rot. Bonds2

About methyl 5-(1-oxa-9-azaspiro[5.5]undecan-4-yl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-3-carboxylate;dihydrochloride

methyl 5-(1-oxa-9-azaspiro[5.5]undecan-4-yl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-3-carboxylate;dihydrochloride (PubChem CID 154920793) has the molecular formula C17H28Cl2N4O3 and a molecular weight of 407.34 g/mol. Its IUPAC name is methyl 5-(1-oxa-9-azaspiro[5.5]undecan-4-yl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-3-carboxylate;dihydrochloride.

Molecular Properties

Compound Namemethyl 5-(1-oxa-9-azaspiro[5.5]undecan-4-yl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-3-carboxylate;dihydrochloride
PubChem CID154920793
Molecular FormulaC17H28Cl2N4O3
Molecular Weight407.34 g/mol
Exact Mass406.15
IUPAC Namemethyl 5-(1-oxa-9-azaspiro[5.5]undecan-4-yl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-3-carboxylate;dihydrochloride
SMILESCOC(=O)c1n[nH]c2c1CN(C1CCOC3(CCNCC3)C1)CC2.Cl.Cl
InChIInChI=1S/C17H26N4O3.2ClH/c1-23-16(22)15-13-11-21(8-2-14(13)19-20-15)12-3-9-24-17(10-12)4-6-18-7-5-17;;/h12,18H,2-11H2,1H3,(H,19,20);2*1H
InChIKeyRACONJOHVFPJCG-UHFFFAOYSA-N
XLogP1.70
TPSA79.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.34
LogP ≤ 51.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 5-(1-oxa-9-azaspiro[5.5]undecan-4-yl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-3-carboxylate;dihydrochloride?
The IUPAC name of methyl 5-(1-oxa-9-azaspiro[5.5]undecan-4-yl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-3-carboxylate;dihydrochloride (CID 154920793) is methyl 5-(1-oxa-9-azaspiro[5.5]undecan-4-yl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-3-carboxylate;dihydrochloride.
What is the SMILES notation for methyl 5-(1-oxa-9-azaspiro[5.5]undecan-4-yl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-3-carboxylate;dihydrochloride?
The canonical SMILES for methyl 5-(1-oxa-9-azaspiro[5.5]undecan-4-yl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-3-carboxylate;dihydrochloride is COC(=O)c1n[nH]c2c1CN(C1CCOC3(CCNCC3)C1)CC2.Cl.Cl.
What is the InChIKey of methyl 5-(1-oxa-9-azaspiro[5.5]undecan-4-yl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-3-carboxylate;dihydrochloride?
The InChIKey is RACONJOHVFPJCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N4O3.2ClH/c1-23-16(22)15-13-11-21(8-2-14(13)19-20-15)12-3-9-24-17(10-12)4-6-18-7-5-17;;/h12,18H,2-11H2,1H3,(H,19,20);2*1H.
What are the key properties of methyl 5-(1-oxa-9-azaspiro[5.5]undecan-4-yl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-3-carboxylate;dihydrochloride?
methyl 5-(1-oxa-9-azaspiro[5.5]undecan-4-yl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-3-carboxylate;dihydrochloride has a molecular weight of 407.34 g/mol, XLogP of 1.70, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(1-oxa-9-azaspiro[5.5]undecan-4-yl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-3-carboxylate;dihydrochloride is sourced from PubChem (CID 154920793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).