(1S,8R,9R)-6-methoxy-13,15-dimethyl-9-(4-methylphenyl)-4,8-diphenyl-10-oxa-3,5-diazatetracyclo[7.7.0.02,7.011,16]hexadeca-2(7),3,5,11,13,15-hexaen-1-ol

C35H30N2O3 — CID 159962470

IUPAC(1S,8R,9R)-6-methoxy-13,15-dimethyl-9-(4-methylphenyl)-4,8-diphenyl-10-oxa-3,5-diazatetracyclo[7.7.0.02,7.011,16]hexadeca-2(7),3,5,11,13,15-hexaen-1-ol
SMILESCOc1nc(-c2ccccc2)nc2c1[C@@H](c1ccccc1)[C@]1(c3ccc(C)cc3)Oc3cc(C)cc(C)c3[C@]21O
InChIInChI=1S/C35H30N2O3/c1-21-15-17-26(18-16-21)35-30(24-11-7-5-8-12-24)28-31(34(35,38)29-23(3)19-22(2)20-27(29)40-35)36-32(37-33(28)39-4)25-13-9-6-10-14-25/h5-20,30,38H,1-4H3/t30-,34+,35+/m1/s1
InChIKeyLTCNCKAIIWQNLH-DCCHFUKUSA-N
MW526.64 g/mol
LogP6.75
Rot. Bonds4

About (1S,8R,9R)-6-methoxy-13,15-dimethyl-9-(4-methylphenyl)-4,8-diphenyl-10-oxa-3,5-diazatetracyclo[7.7.0.02,7.011,16]hexadeca-2(7),3,5,11,13,15-hexaen-1-ol

(1S,8R,9R)-6-methoxy-13,15-dimethyl-9-(4-methylphenyl)-4,8-diphenyl-10-oxa-3,5-diazatetracyclo[7.7.0.02,7.011,16]hexadeca-2(7),3,5,11,13,15-hexaen-1-ol (PubChem CID 159962470) has the molecular formula C35H30N2O3 and a molecular weight of 526.64 g/mol. Its IUPAC name is (1S,8R,9R)-6-methoxy-13,15-dimethyl-9-(4-methylphenyl)-4,8-diphenyl-10-oxa-3,5-diazatetracyclo[7.7.0.02,7.011,16]hexadeca-2(7),3,5,11,13,15-hexaen-1-ol.

Molecular Properties

Compound Name(1S,8R,9R)-6-methoxy-13,15-dimethyl-9-(4-methylphenyl)-4,8-diphenyl-10-oxa-3,5-diazatetracyclo[7.7.0.02,7.011,16]hexadeca-2(7),3,5,11,13,15-hexaen-1-ol
PubChem CID159962470
Molecular FormulaC35H30N2O3
Molecular Weight526.64 g/mol
Exact Mass526.23
IUPAC Name(1S,8R,9R)-6-methoxy-13,15-dimethyl-9-(4-methylphenyl)-4,8-diphenyl-10-oxa-3,5-diazatetracyclo[7.7.0.02,7.011,16]hexadeca-2(7),3,5,11,13,15-hexaen-1-ol
SMILESCOc1nc(-c2ccccc2)nc2c1[C@@H](c1ccccc1)[C@]1(c3ccc(C)cc3)Oc3cc(C)cc(C)c3[C@]21O
InChIInChI=1S/C35H30N2O3/c1-21-15-17-26(18-16-21)35-30(24-11-7-5-8-12-24)28-31(34(35,38)29-23(3)19-22(2)20-27(29)40-35)36-32(37-33(28)39-4)25-13-9-6-10-14-25/h5-20,30,38H,1-4H3/t30-,34+,35+/m1/s1
InChIKeyLTCNCKAIIWQNLH-DCCHFUKUSA-N
XLogP6.75
TPSA64.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.64
LogP ≤ 56.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (1S,8R,9R)-6-methoxy-13,15-dimethyl-9-(4-methylphenyl)-4,8-diphenyl-10-oxa-3,5-diazatetracyclo[7.7.0.02,7.011,16]hexadeca-2(7),3,5,11,13,15-hexaen-1-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,8R,9R)-6-methoxy-13,15-dimethyl-9-(4-methylphenyl)-4,8-diphenyl-10-oxa-3,5-diazatetracyclo[7.7.0.02,7.011,16]hexadeca-2(7),3,5,11,13,15-hexaen-1-ol?
The IUPAC name of (1S,8R,9R)-6-methoxy-13,15-dimethyl-9-(4-methylphenyl)-4,8-diphenyl-10-oxa-3,5-diazatetracyclo[7.7.0.02,7.011,16]hexadeca-2(7),3,5,11,13,15-hexaen-1-ol (CID 159962470) is (1S,8R,9R)-6-methoxy-13,15-dimethyl-9-(4-methylphenyl)-4,8-diphenyl-10-oxa-3,5-diazatetracyclo[7.7.0.02,7.011,16]hexadeca-2(7),3,5,11,13,15-hexaen-1-ol.
What is the SMILES notation for (1S,8R,9R)-6-methoxy-13,15-dimethyl-9-(4-methylphenyl)-4,8-diphenyl-10-oxa-3,5-diazatetracyclo[7.7.0.02,7.011,16]hexadeca-2(7),3,5,11,13,15-hexaen-1-ol?
The canonical SMILES for (1S,8R,9R)-6-methoxy-13,15-dimethyl-9-(4-methylphenyl)-4,8-diphenyl-10-oxa-3,5-diazatetracyclo[7.7.0.02,7.011,16]hexadeca-2(7),3,5,11,13,15-hexaen-1-ol is COc1nc(-c2ccccc2)nc2c1[C@@H](c1ccccc1)[C@]1(c3ccc(C)cc3)Oc3cc(C)cc(C)c3[C@]21O.
What is the InChIKey of (1S,8R,9R)-6-methoxy-13,15-dimethyl-9-(4-methylphenyl)-4,8-diphenyl-10-oxa-3,5-diazatetracyclo[7.7.0.02,7.011,16]hexadeca-2(7),3,5,11,13,15-hexaen-1-ol?
The InChIKey is LTCNCKAIIWQNLH-DCCHFUKUSA-N. The full InChI is InChI=1S/C35H30N2O3/c1-21-15-17-26(18-16-21)35-30(24-11-7-5-8-12-24)28-31(34(35,38)29-23(3)19-22(2)20-27(29)40-35)36-32(37-33(28)39-4)25-13-9-6-10-14-25/h5-20,30,38H,1-4H3/t30-,34+,35+/m1/s1.
What are the key properties of (1S,8R,9R)-6-methoxy-13,15-dimethyl-9-(4-methylphenyl)-4,8-diphenyl-10-oxa-3,5-diazatetracyclo[7.7.0.02,7.011,16]hexadeca-2(7),3,5,11,13,15-hexaen-1-ol?
(1S,8R,9R)-6-methoxy-13,15-dimethyl-9-(4-methylphenyl)-4,8-diphenyl-10-oxa-3,5-diazatetracyclo[7.7.0.02,7.011,16]hexadeca-2(7),3,5,11,13,15-hexaen-1-ol has a molecular weight of 526.64 g/mol, XLogP of 6.75, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,8R,9R)-6-methoxy-13,15-dimethyl-9-(4-methylphenyl)-4,8-diphenyl-10-oxa-3,5-diazatetracyclo[7.7.0.02,7.011,16]hexadeca-2(7),3,5,11,13,15-hexaen-1-ol is sourced from PubChem (CID 159962470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).