[(5S,7R)-5,7-dimethyl-1,4,5,7-tetrahydropyrano[4,3-d]pyrazol-3-yl]-(2-ethoxy-6-azaspiro[3.4]octan-6-yl)methanone

C18H27N3O3 — CID 146115520

IUPAC[(5S,7R)-5,7-dimethyl-1,4,5,7-tetrahydropyrano[4,3-d]pyrazol-3-yl]-(2-ethoxy-6-azaspiro[3.4]octan-6-yl)methanone
SMILESCCOC1CC2(CCN(C(=O)c3n[nH]c4c3C[C@H](C)O[C@@H]4C)C2)C1
InChIInChI=1S/C18H27N3O3/c1-4-23-13-8-18(9-13)5-6-21(10-18)17(22)16-14-7-11(2)24-12(3)15(14)19-20-16/h11-13H,4-10H2,1-3H3,(H,19,20)/t11-,12+,13?,18?/m0/s1
InChIKeyPCJGPJVXXYUHJW-PHYFXLJBSA-N
MW333.43 g/mol
LogP2.46
Rot. Bonds3

About [(5S,7R)-5,7-dimethyl-1,4,5,7-tetrahydropyrano[4,3-d]pyrazol-3-yl]-(2-ethoxy-6-azaspiro[3.4]octan-6-yl)methanone

[(5S,7R)-5,7-dimethyl-1,4,5,7-tetrahydropyrano[4,3-d]pyrazol-3-yl]-(2-ethoxy-6-azaspiro[3.4]octan-6-yl)methanone (PubChem CID 146115520) has the molecular formula C18H27N3O3 and a molecular weight of 333.43 g/mol. Its IUPAC name is [(5S,7R)-5,7-dimethyl-1,4,5,7-tetrahydropyrano[4,3-d]pyrazol-3-yl]-(2-ethoxy-6-azaspiro[3.4]octan-6-yl)methanone.

Molecular Properties

Compound Name[(5S,7R)-5,7-dimethyl-1,4,5,7-tetrahydropyrano[4,3-d]pyrazol-3-yl]-(2-ethoxy-6-azaspiro[3.4]octan-6-yl)methanone
PubChem CID146115520
Molecular FormulaC18H27N3O3
Molecular Weight333.43 g/mol
Exact Mass333.21
IUPAC Name[(5S,7R)-5,7-dimethyl-1,4,5,7-tetrahydropyrano[4,3-d]pyrazol-3-yl]-(2-ethoxy-6-azaspiro[3.4]octan-6-yl)methanone
SMILESCCOC1CC2(CCN(C(=O)c3n[nH]c4c3C[C@H](C)O[C@@H]4C)C2)C1
InChIInChI=1S/C18H27N3O3/c1-4-23-13-8-18(9-13)5-6-21(10-18)17(22)16-14-7-11(2)24-12(3)15(14)19-20-16/h11-13H,4-10H2,1-3H3,(H,19,20)/t11-,12+,13?,18?/m0/s1
InChIKeyPCJGPJVXXYUHJW-PHYFXLJBSA-N
XLogP2.46
TPSA67.45 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.43
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [(5S,7R)-5,7-dimethyl-1,4,5,7-tetrahydropyrano[4,3-d]pyrazol-3-yl]-(2-ethoxy-6-azaspiro[3.4]octan-6-yl)methanone with MolForge

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Related Compounds

7-azaspiro[3.5]nonan-7-yl-[(5R,7S)-5,7-dimethyl-1,4,5,7-tetrahydropyrano[4,3-d]pyrazol-3-yl]methanone
CID 146103176
[(5S,7R)-5,7-dimethyl-1,4,5,7-tetrahydropyrano[4,3-d]pyrazol-3-yl]-[4-(methoxymethyl)-4-methylpiperidin-1-yl]methanone
CID 146103051
(2,2-difluoromorpholin-4-yl)-[(5R,7S)-5,7-dimethyl-1,4,5,7-tetrahydropyrano[4,3-d]pyrazol-3-yl]methanone
CID 146111263
[(5R,7S)-5,7-dimethyl-1,4,5,7-tetrahydropyrano[4,3-d]pyrazol-3-yl]-(9-hydroxy-3-azaspiro[5.5]undecan-3-yl)methanone
CID 167798377
[4-(azetidin-1-yl)-4-methylpiperidin-1-yl]-[(5R,7S)-5,7-dimethyl-1,4,5,7-tetrahydropyrano[4,3-d]pyrazol-3-yl]methanone
CID 146101794
[(5R,7S)-5,7-dimethyl-1,4,5,7-tetrahydropyrano[4,3-d]pyrazol-3-yl]-morpholin-4-ylmethanone
CID 146115592
[(5S,7R)-5,7-dimethyl-1,4,5,7-tetrahydropyrano[4,3-d]pyrazol-3-yl]-[4-(hydroxymethyl)-4-(propan-2-ylamino)piperidin-1-yl]methanone
CID 146111282
(4,5-dimethyl-3,6-dihydro-2H-pyridin-1-yl)-[(5R,7S)-5,7-dimethyl-1,4,5,7-tetrahydropyrano[4,3-d]pyrazol-3-yl]methanone
CID 146115488
[3-(cyclopropylmethyl)azetidin-1-yl]-[(5R,7S)-5,7-dimethyl-1,4,5,7-tetrahydropyrano[4,3-d]pyrazol-3-yl]methanone
CID 146111377
(4-cyclopentylpiperidin-1-yl)-[(5R,7S)-5,7-dimethyl-1,4,5,7-tetrahydropyrano[4,3-d]pyrazol-3-yl]methanone
CID 146102963
[(5R,7S)-5,7-dimethyl-1,4,5,7-tetrahydropyrano[4,3-d]pyrazol-3-yl]-[3-(trifluoromethoxy)azetidin-1-yl]methanone
CID 146111465
(3-cycloheptylazetidin-1-yl)-[(5R,7S)-5,7-dimethyl-1,4,5,7-tetrahydropyrano[4,3-d]pyrazol-3-yl]methanone
CID 167952286

Frequently Asked Questions

What is the IUPAC name of [(5S,7R)-5,7-dimethyl-1,4,5,7-tetrahydropyrano[4,3-d]pyrazol-3-yl]-(2-ethoxy-6-azaspiro[3.4]octan-6-yl)methanone?
The IUPAC name of [(5S,7R)-5,7-dimethyl-1,4,5,7-tetrahydropyrano[4,3-d]pyrazol-3-yl]-(2-ethoxy-6-azaspiro[3.4]octan-6-yl)methanone (CID 146115520) is [(5S,7R)-5,7-dimethyl-1,4,5,7-tetrahydropyrano[4,3-d]pyrazol-3-yl]-(2-ethoxy-6-azaspiro[3.4]octan-6-yl)methanone.
What is the SMILES notation for [(5S,7R)-5,7-dimethyl-1,4,5,7-tetrahydropyrano[4,3-d]pyrazol-3-yl]-(2-ethoxy-6-azaspiro[3.4]octan-6-yl)methanone?
The canonical SMILES for [(5S,7R)-5,7-dimethyl-1,4,5,7-tetrahydropyrano[4,3-d]pyrazol-3-yl]-(2-ethoxy-6-azaspiro[3.4]octan-6-yl)methanone is CCOC1CC2(CCN(C(=O)c3n[nH]c4c3C[C@H](C)O[C@@H]4C)C2)C1.
What is the InChIKey of [(5S,7R)-5,7-dimethyl-1,4,5,7-tetrahydropyrano[4,3-d]pyrazol-3-yl]-(2-ethoxy-6-azaspiro[3.4]octan-6-yl)methanone?
The InChIKey is PCJGPJVXXYUHJW-PHYFXLJBSA-N. The full InChI is InChI=1S/C18H27N3O3/c1-4-23-13-8-18(9-13)5-6-21(10-18)17(22)16-14-7-11(2)24-12(3)15(14)19-20-16/h11-13H,4-10H2,1-3H3,(H,19,20)/t11-,12+,13?,18?/m0/s1.
What are the key properties of [(5S,7R)-5,7-dimethyl-1,4,5,7-tetrahydropyrano[4,3-d]pyrazol-3-yl]-(2-ethoxy-6-azaspiro[3.4]octan-6-yl)methanone?
[(5S,7R)-5,7-dimethyl-1,4,5,7-tetrahydropyrano[4,3-d]pyrazol-3-yl]-(2-ethoxy-6-azaspiro[3.4]octan-6-yl)methanone has a molecular weight of 333.43 g/mol, XLogP of 2.46, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(5S,7R)-5,7-dimethyl-1,4,5,7-tetrahydropyrano[4,3-d]pyrazol-3-yl]-(2-ethoxy-6-azaspiro[3.4]octan-6-yl)methanone is sourced from PubChem (CID 146115520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).