methyl 5-[(3R,6S)-1-acetyl-6-aminoazepane-3-carbonyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-3-carboxylate;hydrochloride

C17H26ClN5O4 — CID 166599684

IUPACmethyl 5-[(3R,6S)-1-acetyl-6-aminoazepane-3-carbonyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-3-carboxylate;hydrochloride
SMILESCOC(=O)c1n[nH]c2c1CN(C(=O)[C@@H]1CC[C@H](N)CN(C(C)=O)C1)CC2.Cl
InChIInChI=1S/C17H25N5O4.ClH/c1-10(23)22-7-11(3-4-12(18)8-22)16(24)21-6-5-14-13(9-21)15(20-19-14)17(25)26-2;/h11-12H,3-9,18H2,1-2H3,(H,19,20);1H/t11-,12+;/m1./s1
InChIKeyJKDDRLIZEHTFDQ-LYCTWNKOSA-N
MW399.88 g/mol
LogP0.09
Rot. Bonds2

About methyl 5-[(3R,6S)-1-acetyl-6-aminoazepane-3-carbonyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-3-carboxylate;hydrochloride

methyl 5-[(3R,6S)-1-acetyl-6-aminoazepane-3-carbonyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-3-carboxylate;hydrochloride (PubChem CID 166599684) has the molecular formula C17H26ClN5O4 and a molecular weight of 399.88 g/mol. Its IUPAC name is methyl 5-[(3R,6S)-1-acetyl-6-aminoazepane-3-carbonyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-3-carboxylate;hydrochloride.

Molecular Properties

Compound Namemethyl 5-[(3R,6S)-1-acetyl-6-aminoazepane-3-carbonyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-3-carboxylate;hydrochloride
PubChem CID166599684
Molecular FormulaC17H26ClN5O4
Molecular Weight399.88 g/mol
Exact Mass399.17
IUPAC Namemethyl 5-[(3R,6S)-1-acetyl-6-aminoazepane-3-carbonyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-3-carboxylate;hydrochloride
SMILESCOC(=O)c1n[nH]c2c1CN(C(=O)[C@@H]1CC[C@H](N)CN(C(C)=O)C1)CC2.Cl
InChIInChI=1S/C17H25N5O4.ClH/c1-10(23)22-7-11(3-4-12(18)8-22)16(24)21-6-5-14-13(9-21)15(20-19-14)17(25)26-2;/h11-12H,3-9,18H2,1-2H3,(H,19,20);1H/t11-,12+;/m1./s1
InChIKeyJKDDRLIZEHTFDQ-LYCTWNKOSA-N
XLogP0.09
TPSA121.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.88
LogP ≤ 50.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 5-(5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine-6-carbonyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-3-carboxylate
CID 155491562
5-(cyclobutanecarbonyl)-N-(3-methoxypropyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-3-carboxamide
CID 42873553
1-[(3S,6R)-3-amino-6-(7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl)azepan-1-yl]ethanone;dihydrochloride
CID 166600126
methyl 6-(5-oxo-1-propan-2-ylpyrrolidine-3-carbonyl)-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridine-3-carboxylate
CID 84580268
1-[(3S,6R)-3-amino-6-(4-pyridin-4-ylpiperidine-1-carbonyl)azepan-1-yl]ethanone
CID 165420780
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
methyl 5-(1-oxa-9-azaspiro[5.5]undecan-4-yl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-3-carboxylate
CID 146040773
cyclobutyl-[3-(morpholine-4-carbonyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]methanone
CID 42873495
1-[3-(morpholine-4-carbonyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]ethanone
CID 97461866
methyl 5-[(1S,3R,4R)-3-amino-4-hydroxycyclohexanecarbonyl]-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxylate;hydrochloride
CID 155938885
(3-aminopyrrolidin-1-yl)-(4,5,6,7-tetrahydro-1H-indazol-3-yl)methanone
CID 112708550
(3-cyclobutyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl)-cycloheptylmethanone
CID 46984747

Frequently Asked Questions

What is the IUPAC name of methyl 5-[(3R,6S)-1-acetyl-6-aminoazepane-3-carbonyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-3-carboxylate;hydrochloride?
The IUPAC name of methyl 5-[(3R,6S)-1-acetyl-6-aminoazepane-3-carbonyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-3-carboxylate;hydrochloride (CID 166599684) is methyl 5-[(3R,6S)-1-acetyl-6-aminoazepane-3-carbonyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-3-carboxylate;hydrochloride.
What is the SMILES notation for methyl 5-[(3R,6S)-1-acetyl-6-aminoazepane-3-carbonyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-3-carboxylate;hydrochloride?
The canonical SMILES for methyl 5-[(3R,6S)-1-acetyl-6-aminoazepane-3-carbonyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-3-carboxylate;hydrochloride is COC(=O)c1n[nH]c2c1CN(C(=O)[C@@H]1CC[C@H](N)CN(C(C)=O)C1)CC2.Cl.
What is the InChIKey of methyl 5-[(3R,6S)-1-acetyl-6-aminoazepane-3-carbonyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-3-carboxylate;hydrochloride?
The InChIKey is JKDDRLIZEHTFDQ-LYCTWNKOSA-N. The full InChI is InChI=1S/C17H25N5O4.ClH/c1-10(23)22-7-11(3-4-12(18)8-22)16(24)21-6-5-14-13(9-21)15(20-19-14)17(25)26-2;/h11-12H,3-9,18H2,1-2H3,(H,19,20);1H/t11-,12+;/m1./s1.
What are the key properties of methyl 5-[(3R,6S)-1-acetyl-6-aminoazepane-3-carbonyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-3-carboxylate;hydrochloride?
methyl 5-[(3R,6S)-1-acetyl-6-aminoazepane-3-carbonyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-3-carboxylate;hydrochloride has a molecular weight of 399.88 g/mol, XLogP of 0.09, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[(3R,6S)-1-acetyl-6-aminoazepane-3-carbonyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-3-carboxylate;hydrochloride is sourced from PubChem (CID 166599684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).