N-ethyl-3-[(1S,9R)-6-hydroxy-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-10-carbonyl]pyrrolidine-1-carboxamide

C23H33N3O3 — CID 70666305

IUPACN-ethyl-3-[(1S,9R)-6-hydroxy-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-10-carbonyl]pyrrolidine-1-carboxamide
SMILESCCNC(=O)N1CCC(C(=O)N2CC[C@@]3(C)c4cccc(O)c4C[C@@H]2C3(C)C)C1
InChIInChI=1S/C23H33N3O3/c1-5-24-21(29)25-11-9-15(14-25)20(28)26-12-10-23(4)17-7-6-8-18(27)16(17)13-19(26)22(23,2)3/h6-8,15,19,27H,5,9-14H2,1-4H3,(H,24,29)/t15?,19-,23+/m1/s1
InChIKeyABHOHBUEUBKBOY-WQMGONBFSA-N
MW399.54 g/mol
LogP2.88
Rot. Bonds2

About N-ethyl-3-[(1S,9R)-6-hydroxy-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-10-carbonyl]pyrrolidine-1-carboxamide

N-ethyl-3-[(1S,9R)-6-hydroxy-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-10-carbonyl]pyrrolidine-1-carboxamide (PubChem CID 70666305) has the molecular formula C23H33N3O3 and a molecular weight of 399.54 g/mol. Its IUPAC name is N-ethyl-3-[(1S,9R)-6-hydroxy-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-10-carbonyl]pyrrolidine-1-carboxamide.

Molecular Properties

Compound NameN-ethyl-3-[(1S,9R)-6-hydroxy-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-10-carbonyl]pyrrolidine-1-carboxamide
PubChem CID70666305
Molecular FormulaC23H33N3O3
Molecular Weight399.54 g/mol
Exact Mass399.25
IUPAC NameN-ethyl-3-[(1S,9R)-6-hydroxy-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-10-carbonyl]pyrrolidine-1-carboxamide
SMILESCCNC(=O)N1CCC(C(=O)N2CC[C@@]3(C)c4cccc(O)c4C[C@@H]2C3(C)C)C1
InChIInChI=1S/C23H33N3O3/c1-5-24-21(29)25-11-9-15(14-25)20(28)26-12-10-23(4)17-7-6-8-18(27)16(17)13-19(26)22(23,2)3/h6-8,15,19,27H,5,9-14H2,1-4H3,(H,24,29)/t15?,19-,23+/m1/s1
InChIKeyABHOHBUEUBKBOY-WQMGONBFSA-N
XLogP2.88
TPSA72.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.54
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze N-ethyl-3-[(1S,9R)-6-hydroxy-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-10-carbonyl]pyrrolidine-1-carboxamide with MolForge

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Related Compounds

[(1S,9R)-6-hydroxy-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]-(1-methylsulfonylpyrrolidin-3-yl)methanone
CID 58497878
tert-butyl 3-[(1S)-6-hydroxy-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-10-carbonyl]piperidine-1-carboxylate
CID 143893016
[(1S,9R)-6-hydroxy-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]-[(1R,3R)-3-(propan-2-ylamino)cyclopentyl]methanone
CID 58497704
1-benzyl-4-[(1S,9R)-6-hydroxy-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-10-carbonyl]pyrrolidin-2-one
CID 70666255
1-[2-[(1S,9R)-6-hydroxy-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-10-carbonyl]piperidin-1-yl]butan-1-one
CID 58497766
[(1R,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]-[(1S,9R)-6-hydroxy-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]methanone
CID 70666249
2H-benzotriazol-5-yl-[(1S,9R)-6-hydroxy-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]methanone
CID 67343587
(3-hydroxy-9-azabicyclo[3.3.1]nonan-9-yl)-[(1S,9R)-6-hydroxy-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]methanone
CID 58123500
[(1S,9R)-13-ethyl-6-hydroxy-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]-phenylmethanone
CID 126494141
6-[(1S)-6-hydroxy-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-10-carbonyl]-3-methyl-1H-benzimidazol-2-one
CID 126494192
10-benzyl-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-6-ol
CID 66985207
[3-(1H-benzimidazol-2-yl)piperidin-1-yl]-[(1S,9R)-6-hydroxy-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]methanone
CID 58123858

Frequently Asked Questions

What is the IUPAC name of N-ethyl-3-[(1S,9R)-6-hydroxy-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-10-carbonyl]pyrrolidine-1-carboxamide?
The IUPAC name of N-ethyl-3-[(1S,9R)-6-hydroxy-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-10-carbonyl]pyrrolidine-1-carboxamide (CID 70666305) is N-ethyl-3-[(1S,9R)-6-hydroxy-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-10-carbonyl]pyrrolidine-1-carboxamide.
What is the SMILES notation for N-ethyl-3-[(1S,9R)-6-hydroxy-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-10-carbonyl]pyrrolidine-1-carboxamide?
The canonical SMILES for N-ethyl-3-[(1S,9R)-6-hydroxy-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-10-carbonyl]pyrrolidine-1-carboxamide is CCNC(=O)N1CCC(C(=O)N2CC[C@@]3(C)c4cccc(O)c4C[C@@H]2C3(C)C)C1.
What is the InChIKey of N-ethyl-3-[(1S,9R)-6-hydroxy-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-10-carbonyl]pyrrolidine-1-carboxamide?
The InChIKey is ABHOHBUEUBKBOY-WQMGONBFSA-N. The full InChI is InChI=1S/C23H33N3O3/c1-5-24-21(29)25-11-9-15(14-25)20(28)26-12-10-23(4)17-7-6-8-18(27)16(17)13-19(26)22(23,2)3/h6-8,15,19,27H,5,9-14H2,1-4H3,(H,24,29)/t15?,19-,23+/m1/s1.
What are the key properties of N-ethyl-3-[(1S,9R)-6-hydroxy-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-10-carbonyl]pyrrolidine-1-carboxamide?
N-ethyl-3-[(1S,9R)-6-hydroxy-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-10-carbonyl]pyrrolidine-1-carboxamide has a molecular weight of 399.54 g/mol, XLogP of 2.88, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-3-[(1S,9R)-6-hydroxy-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-10-carbonyl]pyrrolidine-1-carboxamide is sourced from PubChem (CID 70666305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).