2-[(2R,3S,7R,8S,10R,11R,12R,16R)-16-methyl-1-azahexacyclo[8.7.0.02,12.03,8.07,12.011,16]heptadec-4-en-8-yl]ethyl benzoate

C26H31NO2 — CID 11269283

IUPAC2-[(2R,3S,7R,8S,10R,11R,12R,16R)-16-methyl-1-azahexacyclo[8.7.0.02,12.03,8.07,12.011,16]heptadec-4-en-8-yl]ethyl benzoate
SMILESC[C@@]12CCC[C@]34[C@@H]1[C@H]1C[C@@]5(CCOC(=O)c6ccccc6)[C@H](C=CC[C@H]53)[C@H]4N1C2
InChIInChI=1S/C26H31NO2/c1-24-11-6-12-26-20-10-5-9-18-22(26)27(16-24)19(21(24)26)15-25(18,20)13-14-29-23(28)17-7-3-2-4-8-17/h2-5,7-9,18-22H,6,10-16H2,1H3/t18-,19-,20-,21-,22-,24+,25+,26-/m1/s1
InChIKeyCQXKTNMLMFCGGX-IOCLCRHGSA-N
MW389.54 g/mol
LogP4.69
Rot. Bonds4

About 2-[(2R,3S,7R,8S,10R,11R,12R,16R)-16-methyl-1-azahexacyclo[8.7.0.02,12.03,8.07,12.011,16]heptadec-4-en-8-yl]ethyl benzoate

2-[(2R,3S,7R,8S,10R,11R,12R,16R)-16-methyl-1-azahexacyclo[8.7.0.02,12.03,8.07,12.011,16]heptadec-4-en-8-yl]ethyl benzoate (PubChem CID 11269283) has the molecular formula C26H31NO2 and a molecular weight of 389.54 g/mol. Its IUPAC name is 2-[(2R,3S,7R,8S,10R,11R,12R,16R)-16-methyl-1-azahexacyclo[8.7.0.02,12.03,8.07,12.011,16]heptadec-4-en-8-yl]ethyl benzoate.

Molecular Properties

Compound Name2-[(2R,3S,7R,8S,10R,11R,12R,16R)-16-methyl-1-azahexacyclo[8.7.0.02,12.03,8.07,12.011,16]heptadec-4-en-8-yl]ethyl benzoate
PubChem CID11269283
Molecular FormulaC26H31NO2
Molecular Weight389.54 g/mol
Exact Mass389.24
IUPAC Name2-[(2R,3S,7R,8S,10R,11R,12R,16R)-16-methyl-1-azahexacyclo[8.7.0.02,12.03,8.07,12.011,16]heptadec-4-en-8-yl]ethyl benzoate
SMILESC[C@@]12CCC[C@]34[C@@H]1[C@H]1C[C@@]5(CCOC(=O)c6ccccc6)[C@H](C=CC[C@H]53)[C@H]4N1C2
InChIInChI=1S/C26H31NO2/c1-24-11-6-12-26-20-10-5-9-18-22(26)27(16-24)19(21(24)26)15-25(18,20)13-14-29-23(28)17-7-3-2-4-8-17/h2-5,7-9,18-22H,6,10-16H2,1H3/t18-,19-,20-,21-,22-,24+,25+,26-/m1/s1
InChIKeyCQXKTNMLMFCGGX-IOCLCRHGSA-N
XLogP4.69
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.54
LogP ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[(2R,3S,7R,8S,10R,11R,12R,16R)-16-methyl-1-azahexacyclo[8.7.0.02,12.03,8.07,12.011,16]heptadec-4-en-8-yl]ethyl benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(2R,3S,7R,8S,10R,11R,12R,16R)-16-methyl-1-azahexacyclo[8.7.0.02,12.03,8.07,12.011,16]heptadec-4-en-8-yl]ethyl benzoate?
The IUPAC name of 2-[(2R,3S,7R,8S,10R,11R,12R,16R)-16-methyl-1-azahexacyclo[8.7.0.02,12.03,8.07,12.011,16]heptadec-4-en-8-yl]ethyl benzoate (CID 11269283) is 2-[(2R,3S,7R,8S,10R,11R,12R,16R)-16-methyl-1-azahexacyclo[8.7.0.02,12.03,8.07,12.011,16]heptadec-4-en-8-yl]ethyl benzoate.
What is the SMILES notation for 2-[(2R,3S,7R,8S,10R,11R,12R,16R)-16-methyl-1-azahexacyclo[8.7.0.02,12.03,8.07,12.011,16]heptadec-4-en-8-yl]ethyl benzoate?
The canonical SMILES for 2-[(2R,3S,7R,8S,10R,11R,12R,16R)-16-methyl-1-azahexacyclo[8.7.0.02,12.03,8.07,12.011,16]heptadec-4-en-8-yl]ethyl benzoate is C[C@@]12CCC[C@]34[C@@H]1[C@H]1C[C@@]5(CCOC(=O)c6ccccc6)[C@H](C=CC[C@H]53)[C@H]4N1C2.
What is the InChIKey of 2-[(2R,3S,7R,8S,10R,11R,12R,16R)-16-methyl-1-azahexacyclo[8.7.0.02,12.03,8.07,12.011,16]heptadec-4-en-8-yl]ethyl benzoate?
The InChIKey is CQXKTNMLMFCGGX-IOCLCRHGSA-N. The full InChI is InChI=1S/C26H31NO2/c1-24-11-6-12-26-20-10-5-9-18-22(26)27(16-24)19(21(24)26)15-25(18,20)13-14-29-23(28)17-7-3-2-4-8-17/h2-5,7-9,18-22H,6,10-16H2,1H3/t18-,19-,20-,21-,22-,24+,25+,26-/m1/s1.
What are the key properties of 2-[(2R,3S,7R,8S,10R,11R,12R,16R)-16-methyl-1-azahexacyclo[8.7.0.02,12.03,8.07,12.011,16]heptadec-4-en-8-yl]ethyl benzoate?
2-[(2R,3S,7R,8S,10R,11R,12R,16R)-16-methyl-1-azahexacyclo[8.7.0.02,12.03,8.07,12.011,16]heptadec-4-en-8-yl]ethyl benzoate has a molecular weight of 389.54 g/mol, XLogP of 4.69, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R,3S,7R,8S,10R,11R,12R,16R)-16-methyl-1-azahexacyclo[8.7.0.02,12.03,8.07,12.011,16]heptadec-4-en-8-yl]ethyl benzoate is sourced from PubChem (CID 11269283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).