[(3S)-3-(2-hydroxypropan-2-yl)cyclohexyl]-[(1S,9R)-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-10-yl]methanone

C25H37NO2 — CID 58497684

IUPAC[(3S)-3-(2-hydroxypropan-2-yl)cyclohexyl]-[(1S,9R)-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-10-yl]methanone
SMILESCC(C)(O)[C@H]1CCCC(C(=O)N2CC[C@@]3(C)c4ccccc4C[C@@H]2C3(C)C)C1
InChIInChI=1S/C25H37NO2/c1-23(2)21-16-17-9-6-7-12-20(17)25(23,5)13-14-26(21)22(27)18-10-8-11-19(15-18)24(3,4)28/h6-7,9,12,18-19,21,28H,8,10-11,13-16H2,1-5H3/t18?,19-,21+,25-/m0/s1
InChIKeyMAHUUQSSRQKYNT-VPWSAJBTSA-N
MW383.58 g/mol
LogP4.70
Rot. Bonds2

About [(3S)-3-(2-hydroxypropan-2-yl)cyclohexyl]-[(1S,9R)-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-10-yl]methanone

[(3S)-3-(2-hydroxypropan-2-yl)cyclohexyl]-[(1S,9R)-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-10-yl]methanone (PubChem CID 58497684) has the molecular formula C25H37NO2 and a molecular weight of 383.58 g/mol. Its IUPAC name is [(3S)-3-(2-hydroxypropan-2-yl)cyclohexyl]-[(1S,9R)-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-10-yl]methanone.

Molecular Properties

Compound Name[(3S)-3-(2-hydroxypropan-2-yl)cyclohexyl]-[(1S,9R)-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-10-yl]methanone
PubChem CID58497684
Molecular FormulaC25H37NO2
Molecular Weight383.58 g/mol
Exact Mass383.28
IUPAC Name[(3S)-3-(2-hydroxypropan-2-yl)cyclohexyl]-[(1S,9R)-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-10-yl]methanone
SMILESCC(C)(O)[C@H]1CCCC(C(=O)N2CC[C@@]3(C)c4ccccc4C[C@@H]2C3(C)C)C1
InChIInChI=1S/C25H37NO2/c1-23(2)21-16-17-9-6-7-12-20(17)25(23,5)13-14-26(21)22(27)18-10-8-11-19(15-18)24(3,4)28/h6-7,9,12,18-19,21,28H,8,10-11,13-16H2,1-5H3/t18?,19-,21+,25-/m0/s1
InChIKeyMAHUUQSSRQKYNT-VPWSAJBTSA-N
XLogP4.70
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.58
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze [(3S)-3-(2-hydroxypropan-2-yl)cyclohexyl]-[(1S,9R)-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-10-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3S)-3-(2-hydroxypropan-2-yl)cyclohexyl]-[(1S,9R)-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-10-yl]methanone?
The IUPAC name of [(3S)-3-(2-hydroxypropan-2-yl)cyclohexyl]-[(1S,9R)-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-10-yl]methanone (CID 58497684) is [(3S)-3-(2-hydroxypropan-2-yl)cyclohexyl]-[(1S,9R)-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-10-yl]methanone.
What is the SMILES notation for [(3S)-3-(2-hydroxypropan-2-yl)cyclohexyl]-[(1S,9R)-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-10-yl]methanone?
The canonical SMILES for [(3S)-3-(2-hydroxypropan-2-yl)cyclohexyl]-[(1S,9R)-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-10-yl]methanone is CC(C)(O)[C@H]1CCCC(C(=O)N2CC[C@@]3(C)c4ccccc4C[C@@H]2C3(C)C)C1.
What is the InChIKey of [(3S)-3-(2-hydroxypropan-2-yl)cyclohexyl]-[(1S,9R)-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-10-yl]methanone?
The InChIKey is MAHUUQSSRQKYNT-VPWSAJBTSA-N. The full InChI is InChI=1S/C25H37NO2/c1-23(2)21-16-17-9-6-7-12-20(17)25(23,5)13-14-26(21)22(27)18-10-8-11-19(15-18)24(3,4)28/h6-7,9,12,18-19,21,28H,8,10-11,13-16H2,1-5H3/t18?,19-,21+,25-/m0/s1.
What are the key properties of [(3S)-3-(2-hydroxypropan-2-yl)cyclohexyl]-[(1S,9R)-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-10-yl]methanone?
[(3S)-3-(2-hydroxypropan-2-yl)cyclohexyl]-[(1S,9R)-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-10-yl]methanone has a molecular weight of 383.58 g/mol, XLogP of 4.70, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-(2-hydroxypropan-2-yl)cyclohexyl]-[(1S,9R)-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-10-yl]methanone is sourced from PubChem (CID 58497684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).