1-[(1R,9S)-4-hydroxy-1,10,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-13-yl]-6-methylheptan-3-one

C23H35NO2 — CID 70689363

IUPAC1-[(1R,9S)-4-hydroxy-1,10,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-13-yl]-6-methylheptan-3-one
SMILESCC(C)CCC(=O)CCC1(C)[C@@H]2Cc3ccc(O)cc3[C@@]1(C)CCN2C
InChIInChI=1S/C23H35NO2/c1-16(2)6-8-18(25)10-11-23(4)21-14-17-7-9-19(26)15-20(17)22(23,3)12-13-24(21)5/h7,9,15-16,21,26H,6,8,10-14H2,1-5H3/t21-,22+,23?/m0/s1
InChIKeyJZFZEWWOIOYBTQ-ZVTBYLAHSA-N
MW357.54 g/mol
LogP4.70
Rot. Bonds6

About 1-[(1R,9S)-4-hydroxy-1,10,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-13-yl]-6-methylheptan-3-one

1-[(1R,9S)-4-hydroxy-1,10,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-13-yl]-6-methylheptan-3-one (PubChem CID 70689363) has the molecular formula C23H35NO2 and a molecular weight of 357.54 g/mol. Its IUPAC name is 1-[(1R,9S)-4-hydroxy-1,10,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-13-yl]-6-methylheptan-3-one.

Molecular Properties

Compound Name1-[(1R,9S)-4-hydroxy-1,10,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-13-yl]-6-methylheptan-3-one
PubChem CID70689363
Molecular FormulaC23H35NO2
Molecular Weight357.54 g/mol
Exact Mass357.27
IUPAC Name1-[(1R,9S)-4-hydroxy-1,10,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-13-yl]-6-methylheptan-3-one
SMILESCC(C)CCC(=O)CCC1(C)[C@@H]2Cc3ccc(O)cc3[C@@]1(C)CCN2C
InChIInChI=1S/C23H35NO2/c1-16(2)6-8-18(25)10-11-23(4)21-14-17-7-9-19(26)15-20(17)22(23,3)12-13-24(21)5/h7,9,15-16,21,26H,6,8,10-14H2,1-5H3/t21-,22+,23?/m0/s1
InChIKeyJZFZEWWOIOYBTQ-ZVTBYLAHSA-N
XLogP4.70
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.54
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-[(1R,9S)-4-hydroxy-1,10,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-13-yl]-6-methylheptan-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(1R,9S)-4-hydroxy-1,10,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-13-yl]-6-methylheptan-3-one?
The IUPAC name of 1-[(1R,9S)-4-hydroxy-1,10,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-13-yl]-6-methylheptan-3-one (CID 70689363) is 1-[(1R,9S)-4-hydroxy-1,10,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-13-yl]-6-methylheptan-3-one.
What is the SMILES notation for 1-[(1R,9S)-4-hydroxy-1,10,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-13-yl]-6-methylheptan-3-one?
The canonical SMILES for 1-[(1R,9S)-4-hydroxy-1,10,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-13-yl]-6-methylheptan-3-one is CC(C)CCC(=O)CCC1(C)[C@@H]2Cc3ccc(O)cc3[C@@]1(C)CCN2C.
What is the InChIKey of 1-[(1R,9S)-4-hydroxy-1,10,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-13-yl]-6-methylheptan-3-one?
The InChIKey is JZFZEWWOIOYBTQ-ZVTBYLAHSA-N. The full InChI is InChI=1S/C23H35NO2/c1-16(2)6-8-18(25)10-11-23(4)21-14-17-7-9-19(26)15-20(17)22(23,3)12-13-24(21)5/h7,9,15-16,21,26H,6,8,10-14H2,1-5H3/t21-,22+,23?/m0/s1.
What are the key properties of 1-[(1R,9S)-4-hydroxy-1,10,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-13-yl]-6-methylheptan-3-one?
1-[(1R,9S)-4-hydroxy-1,10,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-13-yl]-6-methylheptan-3-one has a molecular weight of 357.54 g/mol, XLogP of 4.70, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,9S)-4-hydroxy-1,10,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-13-yl]-6-methylheptan-3-one is sourced from PubChem (CID 70689363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).