methyl (3S,6S)-3,5-diphenyl-13-oxa-2-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),4,7,9,11,14,16-heptaene-4-carboxylate

C30H23NO3 — CID 139091548

IUPACmethyl (3S,6S)-3,5-diphenyl-13-oxa-2-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),4,7,9,11,14,16-heptaene-4-carboxylate
SMILESCOC(=O)C1=C(c2ccccc2)[C@H]2c3ccccc3Oc3ccccc3N2[C@H]1c1ccccc1
InChIInChI=1S/C30H23NO3/c1-33-30(32)27-26(20-12-4-2-5-13-20)29-22-16-8-10-18-24(22)34-25-19-11-9-17-23(25)31(29)28(27)21-14-6-3-7-15-21/h2-19,28-29H,1H3/t28-,29+/m0/s1
InChIKeyMYDKNRDJSBDVEG-URLMMPGGSA-N
MW445.52 g/mol
LogP6.72
Rot. Bonds3

About methyl (3S,6S)-3,5-diphenyl-13-oxa-2-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),4,7,9,11,14,16-heptaene-4-carboxylate

methyl (3S,6S)-3,5-diphenyl-13-oxa-2-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),4,7,9,11,14,16-heptaene-4-carboxylate (PubChem CID 139091548) has the molecular formula C30H23NO3 and a molecular weight of 445.52 g/mol. Its IUPAC name is methyl (3S,6S)-3,5-diphenyl-13-oxa-2-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),4,7,9,11,14,16-heptaene-4-carboxylate.

Molecular Properties

Compound Namemethyl (3S,6S)-3,5-diphenyl-13-oxa-2-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),4,7,9,11,14,16-heptaene-4-carboxylate
PubChem CID139091548
Molecular FormulaC30H23NO3
Molecular Weight445.52 g/mol
Exact Mass445.17
IUPAC Namemethyl (3S,6S)-3,5-diphenyl-13-oxa-2-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),4,7,9,11,14,16-heptaene-4-carboxylate
SMILESCOC(=O)C1=C(c2ccccc2)[C@H]2c3ccccc3Oc3ccccc3N2[C@H]1c1ccccc1
InChIInChI=1S/C30H23NO3/c1-33-30(32)27-26(20-12-4-2-5-13-20)29-22-16-8-10-18-24(22)34-25-19-11-9-17-23(25)31(29)28(27)21-14-6-3-7-15-21/h2-19,28-29H,1H3/t28-,29+/m0/s1
InChIKeyMYDKNRDJSBDVEG-URLMMPGGSA-N
XLogP6.72
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.52
LogP ≤ 56.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl (3S,6S)-3,5-diphenyl-13-oxa-2-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),4,7,9,11,14,16-heptaene-4-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 (3S,6S)-3,5-diphenyl-13-oxa-2-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),4,7,9,11,14,16-heptaene-4-carboxylate?
The IUPAC name of methyl (3S,6S)-3,5-diphenyl-13-oxa-2-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),4,7,9,11,14,16-heptaene-4-carboxylate (CID 139091548) is methyl (3S,6S)-3,5-diphenyl-13-oxa-2-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),4,7,9,11,14,16-heptaene-4-carboxylate.
What is the SMILES notation for methyl (3S,6S)-3,5-diphenyl-13-oxa-2-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),4,7,9,11,14,16-heptaene-4-carboxylate?
The canonical SMILES for methyl (3S,6S)-3,5-diphenyl-13-oxa-2-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),4,7,9,11,14,16-heptaene-4-carboxylate is COC(=O)C1=C(c2ccccc2)[C@H]2c3ccccc3Oc3ccccc3N2[C@H]1c1ccccc1.
What is the InChIKey of methyl (3S,6S)-3,5-diphenyl-13-oxa-2-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),4,7,9,11,14,16-heptaene-4-carboxylate?
The InChIKey is MYDKNRDJSBDVEG-URLMMPGGSA-N. The full InChI is InChI=1S/C30H23NO3/c1-33-30(32)27-26(20-12-4-2-5-13-20)29-22-16-8-10-18-24(22)34-25-19-11-9-17-23(25)31(29)28(27)21-14-6-3-7-15-21/h2-19,28-29H,1H3/t28-,29+/m0/s1.
What are the key properties of methyl (3S,6S)-3,5-diphenyl-13-oxa-2-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),4,7,9,11,14,16-heptaene-4-carboxylate?
methyl (3S,6S)-3,5-diphenyl-13-oxa-2-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),4,7,9,11,14,16-heptaene-4-carboxylate has a molecular weight of 445.52 g/mol, XLogP of 6.72, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S,6S)-3,5-diphenyl-13-oxa-2-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),4,7,9,11,14,16-heptaene-4-carboxylate is sourced from PubChem (CID 139091548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).