cis-methyl (1R,2S)-2-[[(1R,13R)-4-hydroxy-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]methyl]-1-phenylcyclopropane-1-carboxylate

C26H31NO3 — CID 71720846

IUPACcis-methyl (1R,2S)-2-[[(1R,13R)-4-hydroxy-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]methyl]-1-phenylcyclopropane-1-carboxylate
SMILESCOC(=O)[C@]1(c2ccccc2)C[C@@H]1CN1CC[C@@]2(C)c3cc(O)ccc3CC1[C@@H]2C
InChIInChI=1S/C26H31NO3/c1-17-23-13-18-9-10-21(28)14-22(18)25(17,2)11-12-27(23)16-20-15-26(20,24(29)30-3)19-7-5-4-6-8-19/h4-10,14,17,20,23,28H,11-13,15-16H2,1-3H3/t17-,20+,23?,25+,26-/m0/s1
InChIKeyZQZLNUMNWMAXIZ-KTOYNHEESA-N
MW405.54 g/mol
LogP4.05
Rot. Bonds4

About cis-methyl (1R,2S)-2-[[(1R,13R)-4-hydroxy-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]methyl]-1-phenylcyclopropane-1-carboxylate

cis-methyl (1R,2S)-2-[[(1R,13R)-4-hydroxy-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]methyl]-1-phenylcyclopropane-1-carboxylate (PubChem CID 71720846) has the molecular formula C26H31NO3 and a molecular weight of 405.54 g/mol. Its IUPAC name is cis-methyl (1R,2S)-2-[[(1R,13R)-4-hydroxy-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]methyl]-1-phenylcyclopropane-1-carboxylate.

Molecular Properties

Compound Namecis-methyl (1R,2S)-2-[[(1R,13R)-4-hydroxy-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]methyl]-1-phenylcyclopropane-1-carboxylate
PubChem CID71720846
Molecular FormulaC26H31NO3
Molecular Weight405.54 g/mol
Exact Mass405.23
IUPAC Namecis-methyl (1R,2S)-2-[[(1R,13R)-4-hydroxy-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]methyl]-1-phenylcyclopropane-1-carboxylate
SMILESCOC(=O)[C@]1(c2ccccc2)C[C@@H]1CN1CC[C@@]2(C)c3cc(O)ccc3CC1[C@@H]2C
InChIInChI=1S/C26H31NO3/c1-17-23-13-18-9-10-21(28)14-22(18)25(17,2)11-12-27(23)16-20-15-26(20,24(29)30-3)19-7-5-4-6-8-19/h4-10,14,17,20,23,28H,11-13,15-16H2,1-3H3/t17-,20+,23?,25+,26-/m0/s1
InChIKeyZQZLNUMNWMAXIZ-KTOYNHEESA-N
XLogP4.05
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.54
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze cis-methyl (1R,2S)-2-[[(1R,13R)-4-hydroxy-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]methyl]-1-phenylcyclopropane-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of cis-methyl (1R,2S)-2-[[(1R,13R)-4-hydroxy-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]methyl]-1-phenylcyclopropane-1-carboxylate?
The IUPAC name of cis-methyl (1R,2S)-2-[[(1R,13R)-4-hydroxy-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]methyl]-1-phenylcyclopropane-1-carboxylate (CID 71720846) is cis-methyl (1R,2S)-2-[[(1R,13R)-4-hydroxy-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]methyl]-1-phenylcyclopropane-1-carboxylate.
What is the SMILES notation for cis-methyl (1R,2S)-2-[[(1R,13R)-4-hydroxy-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]methyl]-1-phenylcyclopropane-1-carboxylate?
The canonical SMILES for cis-methyl (1R,2S)-2-[[(1R,13R)-4-hydroxy-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]methyl]-1-phenylcyclopropane-1-carboxylate is COC(=O)[C@]1(c2ccccc2)C[C@@H]1CN1CC[C@@]2(C)c3cc(O)ccc3CC1[C@@H]2C.
What is the InChIKey of cis-methyl (1R,2S)-2-[[(1R,13R)-4-hydroxy-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]methyl]-1-phenylcyclopropane-1-carboxylate?
The InChIKey is ZQZLNUMNWMAXIZ-KTOYNHEESA-N. The full InChI is InChI=1S/C26H31NO3/c1-17-23-13-18-9-10-21(28)14-22(18)25(17,2)11-12-27(23)16-20-15-26(20,24(29)30-3)19-7-5-4-6-8-19/h4-10,14,17,20,23,28H,11-13,15-16H2,1-3H3/t17-,20+,23?,25+,26-/m0/s1.
What are the key properties of cis-methyl (1R,2S)-2-[[(1R,13R)-4-hydroxy-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]methyl]-1-phenylcyclopropane-1-carboxylate?
cis-methyl (1R,2S)-2-[[(1R,13R)-4-hydroxy-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]methyl]-1-phenylcyclopropane-1-carboxylate has a molecular weight of 405.54 g/mol, XLogP of 4.05, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cis-methyl (1R,2S)-2-[[(1R,13R)-4-hydroxy-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]methyl]-1-phenylcyclopropane-1-carboxylate is sourced from PubChem (CID 71720846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).