1-[(1R,3S)-3-(2-aminoethoxy)-1-hydroxy-7-azaspiro[3.5]nonan-7-yl]-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propan-1-one

C20H32N4O3 — CID 70745202

IUPAC1-[(1R,3S)-3-(2-aminoethoxy)-1-hydroxy-7-azaspiro[3.5]nonan-7-yl]-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propan-1-one
SMILESNCCO[C@H]1C[C@@H](O)C12CCN(C(=O)CCc1n[nH]c3c1CCCC3)CC2
InChIInChI=1S/C20H32N4O3/c21-9-12-27-18-13-17(25)20(18)7-10-24(11-8-20)19(26)6-5-16-14-3-1-2-4-15(14)22-23-16/h17-18,25H,1-13,21H2,(H,22,23)/t17-,18+/m1/s1
InChIKeyXJBFBAPHVODSIF-MSOLQXFVSA-N
MW376.50 g/mol
LogP0.94
Rot. Bonds6

About 1-[(1R,3S)-3-(2-aminoethoxy)-1-hydroxy-7-azaspiro[3.5]nonan-7-yl]-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propan-1-one

1-[(1R,3S)-3-(2-aminoethoxy)-1-hydroxy-7-azaspiro[3.5]nonan-7-yl]-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propan-1-one (PubChem CID 70745202) has the molecular formula C20H32N4O3 and a molecular weight of 376.50 g/mol. Its IUPAC name is 1-[(1R,3S)-3-(2-aminoethoxy)-1-hydroxy-7-azaspiro[3.5]nonan-7-yl]-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propan-1-one.

Molecular Properties

Compound Name1-[(1R,3S)-3-(2-aminoethoxy)-1-hydroxy-7-azaspiro[3.5]nonan-7-yl]-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propan-1-one
PubChem CID70745202
Molecular FormulaC20H32N4O3
Molecular Weight376.50 g/mol
Exact Mass376.25
IUPAC Name1-[(1R,3S)-3-(2-aminoethoxy)-1-hydroxy-7-azaspiro[3.5]nonan-7-yl]-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propan-1-one
SMILESNCCO[C@H]1C[C@@H](O)C12CCN(C(=O)CCc1n[nH]c3c1CCCC3)CC2
InChIInChI=1S/C20H32N4O3/c21-9-12-27-18-13-17(25)20(18)7-10-24(11-8-20)19(26)6-5-16-14-3-1-2-4-15(14)22-23-16/h17-18,25H,1-13,21H2,(H,22,23)/t17-,18+/m1/s1
InChIKeyXJBFBAPHVODSIF-MSOLQXFVSA-N
XLogP0.94
TPSA104.47 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.50
LogP ≤ 50.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(1R*,3S*)-7-[3-(4,5-dimethyl-1H-pyrazol-3-yl)propanoyl]-3-methoxy-7-azaspiro[3.5]nonan-1-ol
CID 70758097
8-[3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propanoyl]-1-oxa-8-azaspiro[4.5]decane
CID 56872090
3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)-1-[2-(trifluoromethyl)morpholin-4-yl]propan-1-one
CID 56868121
(3R*,4R*)-1-[3-(4,5-dimethyl-1H-pyrazol-3-yl)propanoyl]-4-(4-morpholinyl)-3-piperidinol
CID 56866500
3-(4,5-dimethyl-1H-pyrazol-3-yl)-1-(3-hydroxy-4-morpholin-4-ylpiperidin-1-yl)propan-1-one
CID 76434528
3-(hydroxymethyl)-1-[3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propanoyl]-3-piperidinol
CID 56891275
(1R*,3S*)-7-(4,5,6,7-tetrahydro-1H-indazol-3-ylcarbonyl)-7-azaspiro[3.5]nonane-1,3-diol
CID 70752946
(1R*,3S*)-7-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propanoyl]-3-methoxy-3-methyl-7-azaspiro[3.5]nonan-1-ol
CID 70755744
3-(3-{2-[2-(4-morpholinyl)ethyl]-1-piperidinyl}-3-oxopropyl)-4,5,6,7-tetrahydro-1H-indazole
CID 70762379
{(3R*,4R*)-4-(morpholin-4-ylmethyl)-1-[3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propanoyl]pyrrolidin-3-yl}methanol
CID 70780682
(4S)-3,3,4-trimethyl-1-[3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propanoyl]-4-piperidinol
CID 72851593
(1R*,3S*)-3-(2-aminoethoxy)-7-[3-(4,5-dimethyl-1H-pyrazol-3-yl)propanoyl]-7-azaspiro[3.5]nonan-1-ol
CID 72870648

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-(4,5,6,7-tetrahydro-1H-indazol-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-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propan-1-one (CID 70745202) is 1-[(1R,3S)-3-(2-aminoethoxy)-1-hydroxy-7-azaspiro[3.5]nonan-7-yl]-3-(4,5,6,7-tetrahydro-1H-indazol-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-(4,5,6,7-tetrahydro-1H-indazol-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-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propan-1-one is NCCO[C@H]1C[C@@H](O)C12CCN(C(=O)CCc1n[nH]c3c1CCCC3)CC2.
What is the InChIKey of 1-[(1R,3S)-3-(2-aminoethoxy)-1-hydroxy-7-azaspiro[3.5]nonan-7-yl]-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propan-1-one?
The InChIKey is XJBFBAPHVODSIF-MSOLQXFVSA-N. The full InChI is InChI=1S/C20H32N4O3/c21-9-12-27-18-13-17(25)20(18)7-10-24(11-8-20)19(26)6-5-16-14-3-1-2-4-15(14)22-23-16/h17-18,25H,1-13,21H2,(H,22,23)/t17-,18+/m1/s1.
What are the key properties of 1-[(1R,3S)-3-(2-aminoethoxy)-1-hydroxy-7-azaspiro[3.5]nonan-7-yl]-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propan-1-one?
1-[(1R,3S)-3-(2-aminoethoxy)-1-hydroxy-7-azaspiro[3.5]nonan-7-yl]-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propan-1-one has a molecular weight of 376.50 g/mol, XLogP of 0.94, 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-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propan-1-one is sourced from PubChem (CID 70745202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).