1-[(1R,3S)-3-(2-aminoethoxy)-1-hydroxy-7-azaspiro[3.5]nonan-7-yl]-3-(4,5-dimethyl-1H-pyrazol-3-yl)propan-1-one

C18H30N4O3 — CID 72870648

IUPAC1-[(1R,3S)-3-(2-aminoethoxy)-1-hydroxy-7-azaspiro[3.5]nonan-7-yl]-3-(4,5-dimethyl-1H-pyrazol-3-yl)propan-1-one
SMILESCc1[nH]nc(CCC(=O)N2CCC3(CC2)[C@H](O)C[C@@H]3OCCN)c1C
InChIInChI=1S/C18H30N4O3/c1-12-13(2)20-21-14(12)3-4-17(24)22-8-5-18(6-9-22)15(23)11-16(18)25-10-7-19/h15-16,23H,3-11,19H2,1-2H3,(H,20,21)/t15-,16+/m1/s1
InChIKeyZJZVSWBTKACSBA-CVEARBPZSA-N
MW350.46 g/mol
LogP0.68
Rot. Bonds6

About 1-[(1R,3S)-3-(2-aminoethoxy)-1-hydroxy-7-azaspiro[3.5]nonan-7-yl]-3-(4,5-dimethyl-1H-pyrazol-3-yl)propan-1-one

1-[(1R,3S)-3-(2-aminoethoxy)-1-hydroxy-7-azaspiro[3.5]nonan-7-yl]-3-(4,5-dimethyl-1H-pyrazol-3-yl)propan-1-one (PubChem CID 72870648) has the molecular formula C18H30N4O3 and a molecular weight of 350.46 g/mol. Its IUPAC name is 1-[(1R,3S)-3-(2-aminoethoxy)-1-hydroxy-7-azaspiro[3.5]nonan-7-yl]-3-(4,5-dimethyl-1H-pyrazol-3-yl)propan-1-one.

Molecular Properties

Compound Name1-[(1R,3S)-3-(2-aminoethoxy)-1-hydroxy-7-azaspiro[3.5]nonan-7-yl]-3-(4,5-dimethyl-1H-pyrazol-3-yl)propan-1-one
PubChem CID72870648
Molecular FormulaC18H30N4O3
Molecular Weight350.46 g/mol
Exact Mass350.23
IUPAC Name1-[(1R,3S)-3-(2-aminoethoxy)-1-hydroxy-7-azaspiro[3.5]nonan-7-yl]-3-(4,5-dimethyl-1H-pyrazol-3-yl)propan-1-one
SMILESCc1[nH]nc(CCC(=O)N2CCC3(CC2)[C@H](O)C[C@@H]3OCCN)c1C
InChIInChI=1S/C18H30N4O3/c1-12-13(2)20-21-14(12)3-4-17(24)22-8-5-18(6-9-22)15(23)11-16(18)25-10-7-19/h15-16,23H,3-11,19H2,1-2H3,(H,20,21)/t15-,16+/m1/s1
InChIKeyZJZVSWBTKACSBA-CVEARBPZSA-N
XLogP0.68
TPSA104.47 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.46
LogP ≤ 50.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(1R*,3S*)-7-[(3-ethyl-4-methyl-1H-pyrazol-5-yl)carbonyl]-3-methoxy-7-azaspiro[3.5]nonan-1-ol
CID 70715905
(3R*,4R*)-1-[3-(4,5-dimethyl-1H-pyrazol-3-yl)propanoyl]-3-methyl-4-(tetrahydro-2H-pyran-4-yl)piperidin-4-ol
CID 70754785
(1R*,3S*)-7-[3-(4,5-dimethyl-1H-pyrazol-3-yl)propanoyl]-3-methoxy-7-azaspiro[3.5]nonan-1-ol
CID 70758097
{(3R*,4R*)-4-{[(2R*,6S*)-2,6-dimethylmorpholin-4-yl]methyl}-1-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propanoyl]pyrrolidin-3-yl}methanol
CID 70776655
(3R*,4R*)-1-[3-(4,5-dimethyl-1H-pyrazol-3-yl)propanoyl]-4-(4-morpholinyl)-3-piperidinol
CID 56866500
(3S*,4R*)-1-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propanoyl]-3-methoxypiperidin-4-amine
CID 56867586
3-(4,5-dimethyl-1H-pyrazol-3-yl)-1-(3-hydroxy-4-morpholin-4-ylpiperidin-1-yl)propan-1-one
CID 76434528
3-(4,5-Dimethyl-1H-pyrazol-3-YL)-N-{[1-(morpholin-4-ylmethyl)cyclopropyl]methyl}propanamide
CID 118779213
3-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[3-(2-methoxyethoxy)-7-azaspiro[3.5]nonan-7-yl]propan-1-one
CID 132334655
(3S*,4R*)-1-[3-(4,5-dimethyl-1H-pyrazol-3-yl)propanoyl]-3-methoxypiperidin-4-amine
CID 56881149
rel-(1R,3S)-3-(2-aminoethoxy)-7-(1,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-ylcarbonyl)-7-azaspiro[3.5]nonan-1-ol hydrochloride
CID 70734564
rel-(1R,3S)-3-(2-aminoethoxy)-7-[3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propanoyl]-7-azaspiro[3.5]nonan-1-ol dihydrochloride
CID 70745202

Frequently Asked Questions

What is the IUPAC name of 1-[(1R,3S)-3-(2-aminoethoxy)-1-hydroxy-7-azaspiro[3.5]nonan-7-yl]-3-(4,5-dimethyl-1H-pyrazol-3-yl)propan-1-one?
The IUPAC name of 1-[(1R,3S)-3-(2-aminoethoxy)-1-hydroxy-7-azaspiro[3.5]nonan-7-yl]-3-(4,5-dimethyl-1H-pyrazol-3-yl)propan-1-one (CID 72870648) is 1-[(1R,3S)-3-(2-aminoethoxy)-1-hydroxy-7-azaspiro[3.5]nonan-7-yl]-3-(4,5-dimethyl-1H-pyrazol-3-yl)propan-1-one.
What is the SMILES notation for 1-[(1R,3S)-3-(2-aminoethoxy)-1-hydroxy-7-azaspiro[3.5]nonan-7-yl]-3-(4,5-dimethyl-1H-pyrazol-3-yl)propan-1-one?
The canonical SMILES for 1-[(1R,3S)-3-(2-aminoethoxy)-1-hydroxy-7-azaspiro[3.5]nonan-7-yl]-3-(4,5-dimethyl-1H-pyrazol-3-yl)propan-1-one is Cc1[nH]nc(CCC(=O)N2CCC3(CC2)[C@H](O)C[C@@H]3OCCN)c1C.
What is the InChIKey of 1-[(1R,3S)-3-(2-aminoethoxy)-1-hydroxy-7-azaspiro[3.5]nonan-7-yl]-3-(4,5-dimethyl-1H-pyrazol-3-yl)propan-1-one?
The InChIKey is ZJZVSWBTKACSBA-CVEARBPZSA-N. The full InChI is InChI=1S/C18H30N4O3/c1-12-13(2)20-21-14(12)3-4-17(24)22-8-5-18(6-9-22)15(23)11-16(18)25-10-7-19/h15-16,23H,3-11,19H2,1-2H3,(H,20,21)/t15-,16+/m1/s1.
What are the key properties of 1-[(1R,3S)-3-(2-aminoethoxy)-1-hydroxy-7-azaspiro[3.5]nonan-7-yl]-3-(4,5-dimethyl-1H-pyrazol-3-yl)propan-1-one?
1-[(1R,3S)-3-(2-aminoethoxy)-1-hydroxy-7-azaspiro[3.5]nonan-7-yl]-3-(4,5-dimethyl-1H-pyrazol-3-yl)propan-1-one has a molecular weight of 350.46 g/mol, XLogP of 0.68, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,3S)-3-(2-aminoethoxy)-1-hydroxy-7-azaspiro[3.5]nonan-7-yl]-3-(4,5-dimethyl-1H-pyrazol-3-yl)propan-1-one is sourced from PubChem (CID 72870648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).