[3-[(1S,9R)-6-hydroxy-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-10-carbonyl]phenyl]-[(2S)-2-(methoxymethyl)cyclopentyl]methanone

C30H37NO4 — CID 58375165

IUPAC[3-[(1S,9R)-6-hydroxy-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-10-carbonyl]phenyl]-[(2S)-2-(methoxymethyl)cyclopentyl]methanone
SMILESCOC[C@H]1CCCC1C(=O)c1cccc(C(=O)N2CC[C@@]3(C)c4cccc(O)c4C[C@@H]2C3(C)C)c1
InChIInChI=1S/C30H37NO4/c1-29(2)26-17-23-24(12-7-13-25(23)32)30(29,3)14-15-31(26)28(34)20-9-5-8-19(16-20)27(33)22-11-6-10-21(22)18-35-4/h5,7-9,12-13,16,21-22,26,32H,6,10-11,14-15,17-18H2,1-4H3/t21-,22?,26-,30+/m1/s1
InChIKeyKGENAMXEUXOJKA-HYMNBZPTSA-N
MW475.63 g/mol
LogP5.39
Rot. Bonds5

About [3-[(1S,9R)-6-hydroxy-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-10-carbonyl]phenyl]-[(2S)-2-(methoxymethyl)cyclopentyl]methanone

[3-[(1S,9R)-6-hydroxy-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-10-carbonyl]phenyl]-[(2S)-2-(methoxymethyl)cyclopentyl]methanone (PubChem CID 58375165) has the molecular formula C30H37NO4 and a molecular weight of 475.63 g/mol. Its IUPAC name is [3-[(1S,9R)-6-hydroxy-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-10-carbonyl]phenyl]-[(2S)-2-(methoxymethyl)cyclopentyl]methanone.

Molecular Properties

Compound Name[3-[(1S,9R)-6-hydroxy-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-10-carbonyl]phenyl]-[(2S)-2-(methoxymethyl)cyclopentyl]methanone
PubChem CID58375165
Molecular FormulaC30H37NO4
Molecular Weight475.63 g/mol
Exact Mass475.27
IUPAC Name[3-[(1S,9R)-6-hydroxy-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-10-carbonyl]phenyl]-[(2S)-2-(methoxymethyl)cyclopentyl]methanone
SMILESCOC[C@H]1CCCC1C(=O)c1cccc(C(=O)N2CC[C@@]3(C)c4cccc(O)c4C[C@@H]2C3(C)C)c1
InChIInChI=1S/C30H37NO4/c1-29(2)26-17-23-24(12-7-13-25(23)32)30(29,3)14-15-31(26)28(34)20-9-5-8-19(16-20)27(33)22-11-6-10-21(22)18-35-4/h5,7-9,12-13,16,21-22,26,32H,6,10-11,14-15,17-18H2,1-4H3/t21-,22?,26-,30+/m1/s1
InChIKeyKGENAMXEUXOJKA-HYMNBZPTSA-N
XLogP5.39
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.63
LogP ≤ 55.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [3-[(1S,9R)-6-hydroxy-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-10-carbonyl]phenyl]-[(2S)-2-(methoxymethyl)cyclopentyl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [3-[(1S,9R)-6-hydroxy-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-10-carbonyl]phenyl]-[(2S)-2-(methoxymethyl)cyclopentyl]methanone?
The IUPAC name of [3-[(1S,9R)-6-hydroxy-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-10-carbonyl]phenyl]-[(2S)-2-(methoxymethyl)cyclopentyl]methanone (CID 58375165) is [3-[(1S,9R)-6-hydroxy-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-10-carbonyl]phenyl]-[(2S)-2-(methoxymethyl)cyclopentyl]methanone.
What is the SMILES notation for [3-[(1S,9R)-6-hydroxy-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-10-carbonyl]phenyl]-[(2S)-2-(methoxymethyl)cyclopentyl]methanone?
The canonical SMILES for [3-[(1S,9R)-6-hydroxy-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-10-carbonyl]phenyl]-[(2S)-2-(methoxymethyl)cyclopentyl]methanone is COC[C@H]1CCCC1C(=O)c1cccc(C(=O)N2CC[C@@]3(C)c4cccc(O)c4C[C@@H]2C3(C)C)c1.
What is the InChIKey of [3-[(1S,9R)-6-hydroxy-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-10-carbonyl]phenyl]-[(2S)-2-(methoxymethyl)cyclopentyl]methanone?
The InChIKey is KGENAMXEUXOJKA-HYMNBZPTSA-N. The full InChI is InChI=1S/C30H37NO4/c1-29(2)26-17-23-24(12-7-13-25(23)32)30(29,3)14-15-31(26)28(34)20-9-5-8-19(16-20)27(33)22-11-6-10-21(22)18-35-4/h5,7-9,12-13,16,21-22,26,32H,6,10-11,14-15,17-18H2,1-4H3/t21-,22?,26-,30+/m1/s1.
What are the key properties of [3-[(1S,9R)-6-hydroxy-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-10-carbonyl]phenyl]-[(2S)-2-(methoxymethyl)cyclopentyl]methanone?
[3-[(1S,9R)-6-hydroxy-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-10-carbonyl]phenyl]-[(2S)-2-(methoxymethyl)cyclopentyl]methanone has a molecular weight of 475.63 g/mol, XLogP of 5.39, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(1S,9R)-6-hydroxy-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-10-carbonyl]phenyl]-[(2S)-2-(methoxymethyl)cyclopentyl]methanone is sourced from PubChem (CID 58375165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).