cyclobutyl-[3-[(3S,4S)-3-hydroxy-4-piperidin-1-ylpyrrolidine-1-carbonyl]-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-6-yl]methanone

C21H31N5O3 — CID 166620096

IUPACcyclobutyl-[3-[(3S,4S)-3-hydroxy-4-piperidin-1-ylpyrrolidine-1-carbonyl]-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-6-yl]methanone
SMILESO=C(c1n[nH]c2c1CCN(C(=O)C1CCC1)C2)N1C[C@H](O)[C@@H](N2CCCCC2)C1
InChIInChI=1S/C21H31N5O3/c27-18-13-26(12-17(18)24-8-2-1-3-9-24)21(29)19-15-7-10-25(11-16(15)22-23-19)20(28)14-5-4-6-14/h14,17-18,27H,1-13H2,(H,22,23)/t17-,18-/m0/s1
InChIKeyLUNDJQAEEYZXNT-ROUUACIJSA-N
MW401.51 g/mol
LogP0.77
Rot. Bonds3

About cyclobutyl-[3-[(3S,4S)-3-hydroxy-4-piperidin-1-ylpyrrolidine-1-carbonyl]-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-6-yl]methanone

cyclobutyl-[3-[(3S,4S)-3-hydroxy-4-piperidin-1-ylpyrrolidine-1-carbonyl]-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-6-yl]methanone (PubChem CID 166620096) has the molecular formula C21H31N5O3 and a molecular weight of 401.51 g/mol. Its IUPAC name is cyclobutyl-[3-[(3S,4S)-3-hydroxy-4-piperidin-1-ylpyrrolidine-1-carbonyl]-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-6-yl]methanone.

Molecular Properties

Compound Namecyclobutyl-[3-[(3S,4S)-3-hydroxy-4-piperidin-1-ylpyrrolidine-1-carbonyl]-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-6-yl]methanone
PubChem CID166620096
Molecular FormulaC21H31N5O3
Molecular Weight401.51 g/mol
Exact Mass401.24
IUPAC Namecyclobutyl-[3-[(3S,4S)-3-hydroxy-4-piperidin-1-ylpyrrolidine-1-carbonyl]-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-6-yl]methanone
SMILESO=C(c1n[nH]c2c1CCN(C(=O)C1CCC1)C2)N1C[C@H](O)[C@@H](N2CCCCC2)C1
InChIInChI=1S/C21H31N5O3/c27-18-13-26(12-17(18)24-8-2-1-3-9-24)21(29)19-15-7-10-25(11-16(15)22-23-19)20(28)14-5-4-6-14/h14,17-18,27H,1-13H2,(H,22,23)/t17-,18-/m0/s1
InChIKeyLUNDJQAEEYZXNT-ROUUACIJSA-N
XLogP0.77
TPSA92.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.51
LogP ≤ 50.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

cyclobutyl-[3-(morpholine-4-carbonyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]methanone
CID 42873495
(3-cyclobutyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl)-cycloheptylmethanone
CID 46984747
[3-(1,3-dihydroisoindole-2-carbonyl)-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-6-yl]-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-5-yl)methanone
CID 166623277
(4-methylpiperidin-1-yl)-[1-(1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carbonyl)piperidin-3-yl]methanone
CID 84583410
(3-hydroxypiperidin-1-yl)-(4,5,6,7-tetrahydro-1H-indazol-3-yl)methanone
CID 110889660
5-(cyclobutanecarbonyl)-N-(3-methoxypropyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-3-carboxamide
CID 42873553
(3-aminopyrrolidin-1-yl)-(4,5,6,7-tetrahydro-1H-indazol-3-yl)methanone
CID 112708550
5-(cyclobutanecarbonyl)-N-(pyridin-3-ylmethyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-3-carboxamide
CID 42873570
6-acetyl-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridine-3-carboxylic acid
CID 110447010
methyl 6-(5-oxo-1-propan-2-ylpyrrolidine-3-carbonyl)-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridine-3-carboxylate
CID 84580268
[(5S)-5-methyl-4,5,6,7-tetrahydro-1H-indazol-3-yl]-piperidin-1-ylmethanone
CID 95990066
5-[(3R,4R)-4-(azepan-1-yl)-3-hydroxypiperidine-1-carbonyl]-1H-pyridin-2-one
CID 56866375

Frequently Asked Questions

What is the IUPAC name of cyclobutyl-[3-[(3S,4S)-3-hydroxy-4-piperidin-1-ylpyrrolidine-1-carbonyl]-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-6-yl]methanone?
The IUPAC name of cyclobutyl-[3-[(3S,4S)-3-hydroxy-4-piperidin-1-ylpyrrolidine-1-carbonyl]-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-6-yl]methanone (CID 166620096) is cyclobutyl-[3-[(3S,4S)-3-hydroxy-4-piperidin-1-ylpyrrolidine-1-carbonyl]-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-6-yl]methanone.
What is the SMILES notation for cyclobutyl-[3-[(3S,4S)-3-hydroxy-4-piperidin-1-ylpyrrolidine-1-carbonyl]-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-6-yl]methanone?
The canonical SMILES for cyclobutyl-[3-[(3S,4S)-3-hydroxy-4-piperidin-1-ylpyrrolidine-1-carbonyl]-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-6-yl]methanone is O=C(c1n[nH]c2c1CCN(C(=O)C1CCC1)C2)N1C[C@H](O)[C@@H](N2CCCCC2)C1.
What is the InChIKey of cyclobutyl-[3-[(3S,4S)-3-hydroxy-4-piperidin-1-ylpyrrolidine-1-carbonyl]-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-6-yl]methanone?
The InChIKey is LUNDJQAEEYZXNT-ROUUACIJSA-N. The full InChI is InChI=1S/C21H31N5O3/c27-18-13-26(12-17(18)24-8-2-1-3-9-24)21(29)19-15-7-10-25(11-16(15)22-23-19)20(28)14-5-4-6-14/h14,17-18,27H,1-13H2,(H,22,23)/t17-,18-/m0/s1.
What are the key properties of cyclobutyl-[3-[(3S,4S)-3-hydroxy-4-piperidin-1-ylpyrrolidine-1-carbonyl]-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-6-yl]methanone?
cyclobutyl-[3-[(3S,4S)-3-hydroxy-4-piperidin-1-ylpyrrolidine-1-carbonyl]-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-6-yl]methanone has a molecular weight of 401.51 g/mol, XLogP of 0.77, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cyclobutyl-[3-[(3S,4S)-3-hydroxy-4-piperidin-1-ylpyrrolidine-1-carbonyl]-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-6-yl]methanone is sourced from PubChem (CID 166620096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).