(4S)-4-[1-ethyl-3-(hydroxymethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carbonyl]-1-oxaspiro[4.4]nonan-2-one

C18H25N3O4 — CID 125176576

IUPAC(4S)-4-[1-ethyl-3-(hydroxymethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carbonyl]-1-oxaspiro[4.4]nonan-2-one
SMILESCCn1nc(CO)c2c1CCN(C(=O)[C@H]1CC(=O)OC13CCCC3)C2
InChIInChI=1S/C18H25N3O4/c1-2-21-15-5-8-20(10-12(15)14(11-22)19-21)17(24)13-9-16(23)25-18(13)6-3-4-7-18/h13,22H,2-11H2,1H3/t13-/m1/s1
InChIKeyQZBRCDDANDEOFG-CYBMUJFWSA-N
MW347.42 g/mol
LogP1.16
Rot. Bonds3

About (4S)-4-[1-ethyl-3-(hydroxymethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carbonyl]-1-oxaspiro[4.4]nonan-2-one

(4S)-4-[1-ethyl-3-(hydroxymethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carbonyl]-1-oxaspiro[4.4]nonan-2-one (PubChem CID 125176576) has the molecular formula C18H25N3O4 and a molecular weight of 347.42 g/mol. Its IUPAC name is (4S)-4-[1-ethyl-3-(hydroxymethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carbonyl]-1-oxaspiro[4.4]nonan-2-one.

Molecular Properties

Compound Name(4S)-4-[1-ethyl-3-(hydroxymethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carbonyl]-1-oxaspiro[4.4]nonan-2-one
PubChem CID125176576
Molecular FormulaC18H25N3O4
Molecular Weight347.42 g/mol
Exact Mass347.18
IUPAC Name(4S)-4-[1-ethyl-3-(hydroxymethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carbonyl]-1-oxaspiro[4.4]nonan-2-one
SMILESCCn1nc(CO)c2c1CCN(C(=O)[C@H]1CC(=O)OC13CCCC3)C2
InChIInChI=1S/C18H25N3O4/c1-2-21-15-5-8-20(10-12(15)14(11-22)19-21)17(24)13-9-16(23)25-18(13)6-3-4-7-18/h13,22H,2-11H2,1H3/t13-/m1/s1
InChIKeyQZBRCDDANDEOFG-CYBMUJFWSA-N
XLogP1.16
TPSA84.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.42
LogP ≤ 51.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (4S)-4-[1-ethyl-3-(hydroxymethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carbonyl]-1-oxaspiro[4.4]nonan-2-one with MolForge

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Related Compounds

4-(4-ethylsulfonylpiperazine-1-carbonyl)-1-oxaspiro[4.4]nonan-2-one
CID 131933192
4-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridine-5-carbonyl)-1-oxaspiro[4.4]nonan-2-one
CID 131941781
2,3-dimethyl-7-[(4R)-2-oxo-1-oxaspiro[4.4]nonane-4-carbonyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-one
CID 125175392
4-[4-(1-hydroxycyclopropyl)piperidine-1-carbonyl]-1-oxaspiro[4.4]nonan-2-one
CID 138380754
1-ethyl-3-(hydroxymethyl)-N-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide
CID 72934847
3-[2-(dimethylamino)pyrimidin-5-yl]-1-[1-ethyl-3-(hydroxymethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]prop-2-en-1-one
CID 171139743
4-(2-benzyl-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridine-5-carbonyl)-1-oxaspiro[4.4]nonan-2-one
CID 169413605
N-[3-(dimethylamino)butyl]-1-ethyl-3-(hydroxymethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide
CID 122564967
(4R)-4-[4-(2-pyrazol-1-ylethyl)piperidine-1-carbonyl]-1-oxaspiro[4.4]nonan-2-one
CID 97116586
4-(4-methyl-1-oxa-9-azaspiro[5.5]undec-4-ene-9-carbonyl)-1-oxaspiro[4.4]nonan-2-one
CID 135100856
(2-amino-3-ethylimidazo[4,5-b]pyridin-6-yl)-[1-ethyl-3-(hydroxymethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]methanone
CID 70707084
1,3-benzothiazol-6-yl-[1-ethyl-3-(hydroxymethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]methanone
CID 118784990

Frequently Asked Questions

What is the IUPAC name of (4S)-4-[1-ethyl-3-(hydroxymethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carbonyl]-1-oxaspiro[4.4]nonan-2-one?
The IUPAC name of (4S)-4-[1-ethyl-3-(hydroxymethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carbonyl]-1-oxaspiro[4.4]nonan-2-one (CID 125176576) is (4S)-4-[1-ethyl-3-(hydroxymethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carbonyl]-1-oxaspiro[4.4]nonan-2-one.
What is the SMILES notation for (4S)-4-[1-ethyl-3-(hydroxymethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carbonyl]-1-oxaspiro[4.4]nonan-2-one?
The canonical SMILES for (4S)-4-[1-ethyl-3-(hydroxymethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carbonyl]-1-oxaspiro[4.4]nonan-2-one is CCn1nc(CO)c2c1CCN(C(=O)[C@H]1CC(=O)OC13CCCC3)C2.
What is the InChIKey of (4S)-4-[1-ethyl-3-(hydroxymethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carbonyl]-1-oxaspiro[4.4]nonan-2-one?
The InChIKey is QZBRCDDANDEOFG-CYBMUJFWSA-N. The full InChI is InChI=1S/C18H25N3O4/c1-2-21-15-5-8-20(10-12(15)14(11-22)19-21)17(24)13-9-16(23)25-18(13)6-3-4-7-18/h13,22H,2-11H2,1H3/t13-/m1/s1.
What are the key properties of (4S)-4-[1-ethyl-3-(hydroxymethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carbonyl]-1-oxaspiro[4.4]nonan-2-one?
(4S)-4-[1-ethyl-3-(hydroxymethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carbonyl]-1-oxaspiro[4.4]nonan-2-one has a molecular weight of 347.42 g/mol, XLogP of 1.16, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[1-ethyl-3-(hydroxymethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carbonyl]-1-oxaspiro[4.4]nonan-2-one is sourced from PubChem (CID 125176576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).