methyl (1S,7S,8R,10S,12S)-8-hydroxy-14-methyl-3-azatetracyclo[9.3.1.03,12.07,12]pentadec-11(15)-ene-10-carboxylate

C17H25NO3 — CID 102465497

IUPACmethyl (1S,7S,8R,10S,12S)-8-hydroxy-14-methyl-3-azatetracyclo[9.3.1.03,12.07,12]pentadec-11(15)-ene-10-carboxylate
SMILESCOC(=O)[C@H]1C[C@@H](O)[C@H]2CCCN3C[C@@H]4C=C1[C@]23CC4C
InChIInChI=1S/C17H25NO3/c1-10-8-17-13-4-3-5-18(17)9-11(10)6-14(17)12(7-15(13)19)16(20)21-2/h6,10-13,15,19H,3-5,7-9H2,1-2H3/t10?,11-,12-,13+,15+,17-/m0/s1
InChIKeySUIJBINIABYIQD-CUPKMSOJSA-N
MW291.39 g/mol
LogP1.59
Rot. Bonds1

About methyl (1S,7S,8R,10S,12S)-8-hydroxy-14-methyl-3-azatetracyclo[9.3.1.03,12.07,12]pentadec-11(15)-ene-10-carboxylate

methyl (1S,7S,8R,10S,12S)-8-hydroxy-14-methyl-3-azatetracyclo[9.3.1.03,12.07,12]pentadec-11(15)-ene-10-carboxylate (PubChem CID 102465497) has the molecular formula C17H25NO3 and a molecular weight of 291.39 g/mol. Its IUPAC name is methyl (1S,7S,8R,10S,12S)-8-hydroxy-14-methyl-3-azatetracyclo[9.3.1.03,12.07,12]pentadec-11(15)-ene-10-carboxylate.

Molecular Properties

Compound Namemethyl (1S,7S,8R,10S,12S)-8-hydroxy-14-methyl-3-azatetracyclo[9.3.1.03,12.07,12]pentadec-11(15)-ene-10-carboxylate
PubChem CID102465497
Molecular FormulaC17H25NO3
Molecular Weight291.39 g/mol
Exact Mass291.18
IUPAC Namemethyl (1S,7S,8R,10S,12S)-8-hydroxy-14-methyl-3-azatetracyclo[9.3.1.03,12.07,12]pentadec-11(15)-ene-10-carboxylate
SMILESCOC(=O)[C@H]1C[C@@H](O)[C@H]2CCCN3C[C@@H]4C=C1[C@]23CC4C
InChIInChI=1S/C17H25NO3/c1-10-8-17-13-4-3-5-18(17)9-11(10)6-14(17)12(7-15(13)19)16(20)21-2/h6,10-13,15,19H,3-5,7-9H2,1-2H3/t10?,11-,12-,13+,15+,17-/m0/s1
InChIKeySUIJBINIABYIQD-CUPKMSOJSA-N
XLogP1.59
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.39
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze methyl (1S,7S,8R,10S,12S)-8-hydroxy-14-methyl-3-azatetracyclo[9.3.1.03,12.07,12]pentadec-11(15)-ene-10-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 methyl (1S,7S,8R,10S,12S)-8-hydroxy-14-methyl-3-azatetracyclo[9.3.1.03,12.07,12]pentadec-11(15)-ene-10-carboxylate?
The IUPAC name of methyl (1S,7S,8R,10S,12S)-8-hydroxy-14-methyl-3-azatetracyclo[9.3.1.03,12.07,12]pentadec-11(15)-ene-10-carboxylate (CID 102465497) is methyl (1S,7S,8R,10S,12S)-8-hydroxy-14-methyl-3-azatetracyclo[9.3.1.03,12.07,12]pentadec-11(15)-ene-10-carboxylate.
What is the SMILES notation for methyl (1S,7S,8R,10S,12S)-8-hydroxy-14-methyl-3-azatetracyclo[9.3.1.03,12.07,12]pentadec-11(15)-ene-10-carboxylate?
The canonical SMILES for methyl (1S,7S,8R,10S,12S)-8-hydroxy-14-methyl-3-azatetracyclo[9.3.1.03,12.07,12]pentadec-11(15)-ene-10-carboxylate is COC(=O)[C@H]1C[C@@H](O)[C@H]2CCCN3C[C@@H]4C=C1[C@]23CC4C.
What is the InChIKey of methyl (1S,7S,8R,10S,12S)-8-hydroxy-14-methyl-3-azatetracyclo[9.3.1.03,12.07,12]pentadec-11(15)-ene-10-carboxylate?
The InChIKey is SUIJBINIABYIQD-CUPKMSOJSA-N. The full InChI is InChI=1S/C17H25NO3/c1-10-8-17-13-4-3-5-18(17)9-11(10)6-14(17)12(7-15(13)19)16(20)21-2/h6,10-13,15,19H,3-5,7-9H2,1-2H3/t10?,11-,12-,13+,15+,17-/m0/s1.
What are the key properties of methyl (1S,7S,8R,10S,12S)-8-hydroxy-14-methyl-3-azatetracyclo[9.3.1.03,12.07,12]pentadec-11(15)-ene-10-carboxylate?
methyl (1S,7S,8R,10S,12S)-8-hydroxy-14-methyl-3-azatetracyclo[9.3.1.03,12.07,12]pentadec-11(15)-ene-10-carboxylate has a molecular weight of 291.39 g/mol, XLogP of 1.59, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,7S,8R,10S,12S)-8-hydroxy-14-methyl-3-azatetracyclo[9.3.1.03,12.07,12]pentadec-11(15)-ene-10-carboxylate is sourced from PubChem (CID 102465497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).