(5R,7S)-1-ethyl-N-(2-hydroxyspiro[3.3]heptan-6-yl)-5,7-dimethyl-5,7-dihydro-4H-pyrano[4,3-d]pyrazole-3-carboxamide

C18H27N3O3 — CID 146111222

IUPAC(5R,7S)-1-ethyl-N-(2-hydroxyspiro[3.3]heptan-6-yl)-5,7-dimethyl-5,7-dihydro-4H-pyrano[4,3-d]pyrazole-3-carboxamide
SMILESCCn1nc(C(=O)NC2CC3(CC(O)C3)C2)c2c1[C@H](C)O[C@H](C)C2
InChIInChI=1S/C18H27N3O3/c1-4-21-16-11(3)24-10(2)5-14(16)15(20-21)17(23)19-12-6-18(7-12)8-13(22)9-18/h10-13,22H,4-9H2,1-3H3,(H,19,23)/t10-,11+,12?,13?,18?/m1/s1
InChIKeyXXOHGOCLOCIOCS-KHLXKGCPSA-N
MW333.43 g/mol
LogP1.96
Rot. Bonds3

About (5R,7S)-1-ethyl-N-(2-hydroxyspiro[3.3]heptan-6-yl)-5,7-dimethyl-5,7-dihydro-4H-pyrano[4,3-d]pyrazole-3-carboxamide

(5R,7S)-1-ethyl-N-(2-hydroxyspiro[3.3]heptan-6-yl)-5,7-dimethyl-5,7-dihydro-4H-pyrano[4,3-d]pyrazole-3-carboxamide (PubChem CID 146111222) has the molecular formula C18H27N3O3 and a molecular weight of 333.43 g/mol. Its IUPAC name is (5R,7S)-1-ethyl-N-(2-hydroxyspiro[3.3]heptan-6-yl)-5,7-dimethyl-5,7-dihydro-4H-pyrano[4,3-d]pyrazole-3-carboxamide.

Molecular Properties

Compound Name(5R,7S)-1-ethyl-N-(2-hydroxyspiro[3.3]heptan-6-yl)-5,7-dimethyl-5,7-dihydro-4H-pyrano[4,3-d]pyrazole-3-carboxamide
PubChem CID146111222
Molecular FormulaC18H27N3O3
Molecular Weight333.43 g/mol
Exact Mass333.21
IUPAC Name(5R,7S)-1-ethyl-N-(2-hydroxyspiro[3.3]heptan-6-yl)-5,7-dimethyl-5,7-dihydro-4H-pyrano[4,3-d]pyrazole-3-carboxamide
SMILESCCn1nc(C(=O)NC2CC3(CC(O)C3)C2)c2c1[C@H](C)O[C@H](C)C2
InChIInChI=1S/C18H27N3O3/c1-4-21-16-11(3)24-10(2)5-14(16)15(20-21)17(23)19-12-6-18(7-12)8-13(22)9-18/h10-13,22H,4-9H2,1-3H3,(H,19,23)/t10-,11+,12?,13?,18?/m1/s1
InChIKeyXXOHGOCLOCIOCS-KHLXKGCPSA-N
XLogP1.96
TPSA76.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.43
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (5R,7S)-1-ethyl-N-(2-hydroxyspiro[3.3]heptan-6-yl)-5,7-dimethyl-5,7-dihydro-4H-pyrano[4,3-d]pyrazole-3-carboxamide with MolForge

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Related Compounds

(5R,7S)-1-ethyl-N-[1-(2-hydroxyethyl)cyclopentyl]-5,7-dimethyl-5,7-dihydro-4H-pyrano[4,3-d]pyrazole-3-carboxamide
CID 146101329
(5R,7S)-1-ethyl-5,7-dimethyl-N-(1,3-oxazol-4-ylmethyl)-5,7-dihydro-4H-pyrano[4,3-d]pyrazole-3-carboxamide
CID 146101223
[4-(cyclobutylamino)piperidin-1-yl]-[(5R,7S)-1-ethyl-5,7-dimethyl-5,7-dihydro-4H-pyrano[4,3-d]pyrazol-3-yl]methanone
CID 146111055
1,5,2-dioxazepan-2-yl-[(5R,7S)-1-ethyl-5,7-dimethyl-5,7-dihydro-4H-pyrano[4,3-d]pyrazol-3-yl]methanone
CID 146111099
[4-(dimethylamino)-4-ethylpiperidin-1-yl]-[(5R,7S)-1-ethyl-5,7-dimethyl-5,7-dihydro-4H-pyrano[4,3-d]pyrazol-3-yl]methanone
CID 146101395
(5R,7S)-N-[2-(4-hydroxypiperidin-1-yl)ethyl]-1,5,7-trimethyl-5,7-dihydro-4H-pyrano[4,3-d]pyrazole-3-carboxamide
CID 146110932
(5R,7S)-N-[[1-(hydroxymethyl)cyclobutyl]methyl]-1,5,7-trimethyl-5,7-dihydro-4H-pyrano[4,3-d]pyrazole-3-carboxamide
CID 146110793
(5S,7R)-N-[1-(methoxymethyl)cyclopropyl]-1,5,7-trimethyl-5,7-dihydro-4H-pyrano[4,3-d]pyrazole-3-carboxamide
CID 146077013
(5R,7S)-N-[[1-(dimethylamino)cyclobutyl]methyl]-1,5,7-trimethyl-5,7-dihydro-4H-pyrano[4,3-d]pyrazole-3-carboxamide
CID 146110823
(5R,7S)-1-ethyl-N,5,7-trimethyl-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)-5,7-dihydro-4H-pyrano[4,3-d]pyrazole-3-carboxamide
CID 146113637
(5R,7S)-5,7-dimethyl-N-(oxan-4-yl)-1,4,5,7-tetrahydropyrano[4,3-d]pyrazole-3-carboxamide
CID 146115156
(5S,7R)-N-[2-(dimethylamino)ethyl]-2-ethyl-5,7-dimethyl-5,7-dihydro-4H-pyrano[3,4-c]pyrazole-3-carboxamide
CID 146100115

Frequently Asked Questions

What is the IUPAC name of (5R,7S)-1-ethyl-N-(2-hydroxyspiro[3.3]heptan-6-yl)-5,7-dimethyl-5,7-dihydro-4H-pyrano[4,3-d]pyrazole-3-carboxamide?
The IUPAC name of (5R,7S)-1-ethyl-N-(2-hydroxyspiro[3.3]heptan-6-yl)-5,7-dimethyl-5,7-dihydro-4H-pyrano[4,3-d]pyrazole-3-carboxamide (CID 146111222) is (5R,7S)-1-ethyl-N-(2-hydroxyspiro[3.3]heptan-6-yl)-5,7-dimethyl-5,7-dihydro-4H-pyrano[4,3-d]pyrazole-3-carboxamide.
What is the SMILES notation for (5R,7S)-1-ethyl-N-(2-hydroxyspiro[3.3]heptan-6-yl)-5,7-dimethyl-5,7-dihydro-4H-pyrano[4,3-d]pyrazole-3-carboxamide?
The canonical SMILES for (5R,7S)-1-ethyl-N-(2-hydroxyspiro[3.3]heptan-6-yl)-5,7-dimethyl-5,7-dihydro-4H-pyrano[4,3-d]pyrazole-3-carboxamide is CCn1nc(C(=O)NC2CC3(CC(O)C3)C2)c2c1[C@H](C)O[C@H](C)C2.
What is the InChIKey of (5R,7S)-1-ethyl-N-(2-hydroxyspiro[3.3]heptan-6-yl)-5,7-dimethyl-5,7-dihydro-4H-pyrano[4,3-d]pyrazole-3-carboxamide?
The InChIKey is XXOHGOCLOCIOCS-KHLXKGCPSA-N. The full InChI is InChI=1S/C18H27N3O3/c1-4-21-16-11(3)24-10(2)5-14(16)15(20-21)17(23)19-12-6-18(7-12)8-13(22)9-18/h10-13,22H,4-9H2,1-3H3,(H,19,23)/t10-,11+,12?,13?,18?/m1/s1.
What are the key properties of (5R,7S)-1-ethyl-N-(2-hydroxyspiro[3.3]heptan-6-yl)-5,7-dimethyl-5,7-dihydro-4H-pyrano[4,3-d]pyrazole-3-carboxamide?
(5R,7S)-1-ethyl-N-(2-hydroxyspiro[3.3]heptan-6-yl)-5,7-dimethyl-5,7-dihydro-4H-pyrano[4,3-d]pyrazole-3-carboxamide has a molecular weight of 333.43 g/mol, XLogP of 1.96, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,7S)-1-ethyl-N-(2-hydroxyspiro[3.3]heptan-6-yl)-5,7-dimethyl-5,7-dihydro-4H-pyrano[4,3-d]pyrazole-3-carboxamide is sourced from PubChem (CID 146111222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).