(1S,8R,15R)-8-[(2-methoxyphenyl)methyl]-11,11,15-trimethyl-18-oxa-10-azatetracyclo[8.8.0.02,7.012,17]octadeca-2,4,6-triene

C27H35NO2 — CID 134997553

IUPAC(1S,8R,15R)-8-[(2-methoxyphenyl)methyl]-11,11,15-trimethyl-18-oxa-10-azatetracyclo[8.8.0.02,7.012,17]octadeca-2,4,6-triene
SMILESCOc1ccccc1C[C@H]1CN2[C@@H](OC3C[C@H](C)CCC3C2(C)C)c2ccccc21
InChIInChI=1S/C27H35NO2/c1-18-13-14-23-25(15-18)30-26-22-11-7-6-10-21(22)20(17-28(26)27(23,2)3)16-19-9-5-8-12-24(19)29-4/h5-12,18,20,23,25-26H,13-17H2,1-4H3/t18-,20+,23?,25?,26+/m1/s1
InChIKeyIONVDEYRESKMJS-PCIUEVNCSA-N
MW405.58 g/mol
LogP5.95
Rot. Bonds3

About (1S,8R,15R)-8-[(2-methoxyphenyl)methyl]-11,11,15-trimethyl-18-oxa-10-azatetracyclo[8.8.0.02,7.012,17]octadeca-2,4,6-triene

(1S,8R,15R)-8-[(2-methoxyphenyl)methyl]-11,11,15-trimethyl-18-oxa-10-azatetracyclo[8.8.0.02,7.012,17]octadeca-2,4,6-triene (PubChem CID 134997553) has the molecular formula C27H35NO2 and a molecular weight of 405.58 g/mol. Its IUPAC name is (1S,8R,15R)-8-[(2-methoxyphenyl)methyl]-11,11,15-trimethyl-18-oxa-10-azatetracyclo[8.8.0.02,7.012,17]octadeca-2,4,6-triene.

Molecular Properties

Compound Name(1S,8R,15R)-8-[(2-methoxyphenyl)methyl]-11,11,15-trimethyl-18-oxa-10-azatetracyclo[8.8.0.02,7.012,17]octadeca-2,4,6-triene
PubChem CID134997553
Molecular FormulaC27H35NO2
Molecular Weight405.58 g/mol
Exact Mass405.27
IUPAC Name(1S,8R,15R)-8-[(2-methoxyphenyl)methyl]-11,11,15-trimethyl-18-oxa-10-azatetracyclo[8.8.0.02,7.012,17]octadeca-2,4,6-triene
SMILESCOc1ccccc1C[C@H]1CN2[C@@H](OC3C[C@H](C)CCC3C2(C)C)c2ccccc21
InChIInChI=1S/C27H35NO2/c1-18-13-14-23-25(15-18)30-26-22-11-7-6-10-21(22)20(17-28(26)27(23,2)3)16-19-9-5-8-12-24(19)29-4/h5-12,18,20,23,25-26H,13-17H2,1-4H3/t18-,20+,23?,25?,26+/m1/s1
InChIKeyIONVDEYRESKMJS-PCIUEVNCSA-N
XLogP5.95
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.58
LogP ≤ 55.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (1S,8R,15R)-8-[(2-methoxyphenyl)methyl]-11,11,15-trimethyl-18-oxa-10-azatetracyclo[8.8.0.02,7.012,17]octadeca-2,4,6-triene with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (1S,8R,15R)-8-[(2-methoxyphenyl)methyl]-11,11,15-trimethyl-18-oxa-10-azatetracyclo[8.8.0.02,7.012,17]octadeca-2,4,6-triene?
The IUPAC name of (1S,8R,15R)-8-[(2-methoxyphenyl)methyl]-11,11,15-trimethyl-18-oxa-10-azatetracyclo[8.8.0.02,7.012,17]octadeca-2,4,6-triene (CID 134997553) is (1S,8R,15R)-8-[(2-methoxyphenyl)methyl]-11,11,15-trimethyl-18-oxa-10-azatetracyclo[8.8.0.02,7.012,17]octadeca-2,4,6-triene.
What is the SMILES notation for (1S,8R,15R)-8-[(2-methoxyphenyl)methyl]-11,11,15-trimethyl-18-oxa-10-azatetracyclo[8.8.0.02,7.012,17]octadeca-2,4,6-triene?
The canonical SMILES for (1S,8R,15R)-8-[(2-methoxyphenyl)methyl]-11,11,15-trimethyl-18-oxa-10-azatetracyclo[8.8.0.02,7.012,17]octadeca-2,4,6-triene is COc1ccccc1C[C@H]1CN2[C@@H](OC3C[C@H](C)CCC3C2(C)C)c2ccccc21.
What is the InChIKey of (1S,8R,15R)-8-[(2-methoxyphenyl)methyl]-11,11,15-trimethyl-18-oxa-10-azatetracyclo[8.8.0.02,7.012,17]octadeca-2,4,6-triene?
The InChIKey is IONVDEYRESKMJS-PCIUEVNCSA-N. The full InChI is InChI=1S/C27H35NO2/c1-18-13-14-23-25(15-18)30-26-22-11-7-6-10-21(22)20(17-28(26)27(23,2)3)16-19-9-5-8-12-24(19)29-4/h5-12,18,20,23,25-26H,13-17H2,1-4H3/t18-,20+,23?,25?,26+/m1/s1.
What are the key properties of (1S,8R,15R)-8-[(2-methoxyphenyl)methyl]-11,11,15-trimethyl-18-oxa-10-azatetracyclo[8.8.0.02,7.012,17]octadeca-2,4,6-triene?
(1S,8R,15R)-8-[(2-methoxyphenyl)methyl]-11,11,15-trimethyl-18-oxa-10-azatetracyclo[8.8.0.02,7.012,17]octadeca-2,4,6-triene has a molecular weight of 405.58 g/mol, XLogP of 5.95, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,8R,15R)-8-[(2-methoxyphenyl)methyl]-11,11,15-trimethyl-18-oxa-10-azatetracyclo[8.8.0.02,7.012,17]octadeca-2,4,6-triene is sourced from PubChem (CID 134997553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).