(3S,6R,8R,10S,11S,12R,14R)-12-(4-methoxyphenyl)-2,2,6-trimethyl-9-oxa-1-azatetracyclo[8.5.0.03,8.011,14]pentadecan-15-one

C23H31NO3 — CID 11122196

IUPAC(3S,6R,8R,10S,11S,12R,14R)-12-(4-methoxyphenyl)-2,2,6-trimethyl-9-oxa-1-azatetracyclo[8.5.0.03,8.011,14]pentadecan-15-one
SMILESCOc1ccc([C@@H]2C[C@H]3C(=O)N4[C@@H](O[C@@H]5C[C@H](C)CC[C@H]5C4(C)C)[C@H]32)cc1
InChIInChI=1S/C23H31NO3/c1-13-5-10-18-19(11-13)27-22-20-16(14-6-8-15(26-4)9-7-14)12-17(20)21(25)24(22)23(18,2)3/h6-9,13,16-20,22H,5,10-12H2,1-4H3/t13-,16+,17-,18-,19-,20+,22+/m1/s1
InChIKeyBJIOYMAIXBQVFX-FCICOGLESA-N
MW369.51 g/mol
LogP4.20
Rot. Bonds2

About (3S,6R,8R,10S,11S,12R,14R)-12-(4-methoxyphenyl)-2,2,6-trimethyl-9-oxa-1-azatetracyclo[8.5.0.03,8.011,14]pentadecan-15-one

(3S,6R,8R,10S,11S,12R,14R)-12-(4-methoxyphenyl)-2,2,6-trimethyl-9-oxa-1-azatetracyclo[8.5.0.03,8.011,14]pentadecan-15-one (PubChem CID 11122196) has the molecular formula C23H31NO3 and a molecular weight of 369.51 g/mol. Its IUPAC name is (3S,6R,8R,10S,11S,12R,14R)-12-(4-methoxyphenyl)-2,2,6-trimethyl-9-oxa-1-azatetracyclo[8.5.0.03,8.011,14]pentadecan-15-one.

Molecular Properties

Compound Name(3S,6R,8R,10S,11S,12R,14R)-12-(4-methoxyphenyl)-2,2,6-trimethyl-9-oxa-1-azatetracyclo[8.5.0.03,8.011,14]pentadecan-15-one
PubChem CID11122196
Molecular FormulaC23H31NO3
Molecular Weight369.51 g/mol
Exact Mass369.23
IUPAC Name(3S,6R,8R,10S,11S,12R,14R)-12-(4-methoxyphenyl)-2,2,6-trimethyl-9-oxa-1-azatetracyclo[8.5.0.03,8.011,14]pentadecan-15-one
SMILESCOc1ccc([C@@H]2C[C@H]3C(=O)N4[C@@H](O[C@@H]5C[C@H](C)CC[C@H]5C4(C)C)[C@H]32)cc1
InChIInChI=1S/C23H31NO3/c1-13-5-10-18-19(11-13)27-22-20-16(14-6-8-15(26-4)9-7-14)12-17(20)21(25)24(22)23(18,2)3/h6-9,13,16-20,22H,5,10-12H2,1-4H3/t13-,16+,17-,18-,19-,20+,22+/m1/s1
InChIKeyBJIOYMAIXBQVFX-FCICOGLESA-N
XLogP4.20
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.51
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (3S,6R,8R,10S,11S,12R,14R)-12-(4-methoxyphenyl)-2,2,6-trimethyl-9-oxa-1-azatetracyclo[8.5.0.03,8.011,14]pentadecan-15-one 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 (3S,6R,8R,10S,11S,12R,14R)-12-(4-methoxyphenyl)-2,2,6-trimethyl-9-oxa-1-azatetracyclo[8.5.0.03,8.011,14]pentadecan-15-one?
The IUPAC name of (3S,6R,8R,10S,11S,12R,14R)-12-(4-methoxyphenyl)-2,2,6-trimethyl-9-oxa-1-azatetracyclo[8.5.0.03,8.011,14]pentadecan-15-one (CID 11122196) is (3S,6R,8R,10S,11S,12R,14R)-12-(4-methoxyphenyl)-2,2,6-trimethyl-9-oxa-1-azatetracyclo[8.5.0.03,8.011,14]pentadecan-15-one.
What is the SMILES notation for (3S,6R,8R,10S,11S,12R,14R)-12-(4-methoxyphenyl)-2,2,6-trimethyl-9-oxa-1-azatetracyclo[8.5.0.03,8.011,14]pentadecan-15-one?
The canonical SMILES for (3S,6R,8R,10S,11S,12R,14R)-12-(4-methoxyphenyl)-2,2,6-trimethyl-9-oxa-1-azatetracyclo[8.5.0.03,8.011,14]pentadecan-15-one is COc1ccc([C@@H]2C[C@H]3C(=O)N4[C@@H](O[C@@H]5C[C@H](C)CC[C@H]5C4(C)C)[C@H]32)cc1.
What is the InChIKey of (3S,6R,8R,10S,11S,12R,14R)-12-(4-methoxyphenyl)-2,2,6-trimethyl-9-oxa-1-azatetracyclo[8.5.0.03,8.011,14]pentadecan-15-one?
The InChIKey is BJIOYMAIXBQVFX-FCICOGLESA-N. The full InChI is InChI=1S/C23H31NO3/c1-13-5-10-18-19(11-13)27-22-20-16(14-6-8-15(26-4)9-7-14)12-17(20)21(25)24(22)23(18,2)3/h6-9,13,16-20,22H,5,10-12H2,1-4H3/t13-,16+,17-,18-,19-,20+,22+/m1/s1.
What are the key properties of (3S,6R,8R,10S,11S,12R,14R)-12-(4-methoxyphenyl)-2,2,6-trimethyl-9-oxa-1-azatetracyclo[8.5.0.03,8.011,14]pentadecan-15-one?
(3S,6R,8R,10S,11S,12R,14R)-12-(4-methoxyphenyl)-2,2,6-trimethyl-9-oxa-1-azatetracyclo[8.5.0.03,8.011,14]pentadecan-15-one has a molecular weight of 369.51 g/mol, XLogP of 4.20, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6R,8R,10S,11S,12R,14R)-12-(4-methoxyphenyl)-2,2,6-trimethyl-9-oxa-1-azatetracyclo[8.5.0.03,8.011,14]pentadecan-15-one is sourced from PubChem (CID 11122196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).