(6R,9S)-6,8-dimethyl-3,12-bis(2,4,6-trimethylphenyl)-5,10-dioxa-1,2,4,11-tetrazatricyclo[7.3.1.02,6]trideca-3,7,11-triene

C27H32N4O2 — CID 162813806

IUPAC(6R,9S)-6,8-dimethyl-3,12-bis(2,4,6-trimethylphenyl)-5,10-dioxa-1,2,4,11-tetrazatricyclo[7.3.1.02,6]trideca-3,7,11-triene
SMILESCC1=C[C@@]2(C)ON=C(c3c(C)cc(C)cc3C)N2N2C[C@H]1ON=C2c1c(C)cc(C)cc1C
InChIInChI=1S/C27H32N4O2/c1-15-9-17(3)23(18(4)10-15)25-28-32-22-14-30(25)31-26(29-33-27(31,8)13-21(22)7)24-19(5)11-16(2)12-20(24)6/h9-13,22H,14H2,1-8H3/t22-,27-/m1/s1
InChIKeyGVJYHWHQKXVCCA-AJTFRIOCSA-N
MW444.58 g/mol
LogP5.18
Rot. Bonds2

About (6R,9S)-6,8-dimethyl-3,12-bis(2,4,6-trimethylphenyl)-5,10-dioxa-1,2,4,11-tetrazatricyclo[7.3.1.02,6]trideca-3,7,11-triene

(6R,9S)-6,8-dimethyl-3,12-bis(2,4,6-trimethylphenyl)-5,10-dioxa-1,2,4,11-tetrazatricyclo[7.3.1.02,6]trideca-3,7,11-triene (PubChem CID 162813806) has the molecular formula C27H32N4O2 and a molecular weight of 444.58 g/mol. Its IUPAC name is (6R,9S)-6,8-dimethyl-3,12-bis(2,4,6-trimethylphenyl)-5,10-dioxa-1,2,4,11-tetrazatricyclo[7.3.1.02,6]trideca-3,7,11-triene.

Molecular Properties

Compound Name(6R,9S)-6,8-dimethyl-3,12-bis(2,4,6-trimethylphenyl)-5,10-dioxa-1,2,4,11-tetrazatricyclo[7.3.1.02,6]trideca-3,7,11-triene
PubChem CID162813806
Molecular FormulaC27H32N4O2
Molecular Weight444.58 g/mol
Exact Mass444.25
IUPAC Name(6R,9S)-6,8-dimethyl-3,12-bis(2,4,6-trimethylphenyl)-5,10-dioxa-1,2,4,11-tetrazatricyclo[7.3.1.02,6]trideca-3,7,11-triene
SMILESCC1=C[C@@]2(C)ON=C(c3c(C)cc(C)cc3C)N2N2C[C@H]1ON=C2c1c(C)cc(C)cc1C
InChIInChI=1S/C27H32N4O2/c1-15-9-17(3)23(18(4)10-15)25-28-32-22-14-30(25)31-26(29-33-27(31,8)13-21(22)7)24-19(5)11-16(2)12-20(24)6/h9-13,22H,14H2,1-8H3/t22-,27-/m1/s1
InChIKeyGVJYHWHQKXVCCA-AJTFRIOCSA-N
XLogP5.18
TPSA49.66 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.58
LogP ≤ 55.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (6R,9S)-6,8-dimethyl-3,12-bis(2,4,6-trimethylphenyl)-5,10-dioxa-1,2,4,11-tetrazatricyclo[7.3.1.02,6]trideca-3,7,11-triene with MolForge

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Related Compounds

6,8-Dimethyl-3,13-bis(2,4,6-trimethylphenyl)-5,11-dioxa-1,2,4,12-tetrazatricyclo[8.3.0.02,6]trideca-3,7,12-triene
CID 10026498
(6S,9S)-6,8-dimethyl-3,12-bis(2,4,6-trimethylphenyl)-5,10-dioxa-1,2,4,11-tetrazatricyclo[7.3.1.02,6]trideca-3,7,11-triene
CID 139054794
(6S,9S,13S)-6,8,13-trimethyl-3,12-bis(2,4,6-trimethylphenyl)-5,10-dioxa-1,2,4,11-tetrazatricyclo[7.3.1.02,6]trideca-3,7,11-triene
CID 139054795
6,8-Dimethyl-3,12-bis(2,4,6-trimethylphenyl)-5,10-dioxa-1,2,4,11-tetraazatricyclo[7.3.1.0^{2,6}]trideca-3,7,11-triene
CID 45934547
6,8,13-Trimethyl-3,12-bis(2,4,6-trimethylphenyl)-5,10-dioxa-1,2,4,11-tetraazatricyclo[7.3.1.0^{2,6}]trideca-3,7,11-triene
CID 45934548
(6R,9S,13R)-6,8,13-trimethyl-3,12-bis(2,4,6-trimethylphenyl)-5,10-dioxa-1,2,4,11-tetrazatricyclo[7.3.1.02,6]trideca-3,7,11-triene
CID 162812454
(6R,9S,13S)-6,8,13-trimethyl-3,12-bis(2,4,6-trimethylphenyl)-5,10-dioxa-1,2,4,11-tetrazatricyclo[7.3.1.02,6]trideca-3,7,11-triene
CID 162812455
(6R,9R,13S)-6,8,13-trimethyl-3,12-bis(2,4,6-trimethylphenyl)-5,10-dioxa-1,2,4,11-tetrazatricyclo[7.3.1.02,6]trideca-3,7,11-triene
CID 162812456
(6R,9R,13R)-6,8,13-trimethyl-3,12-bis(2,4,6-trimethylphenyl)-5,10-dioxa-1,2,4,11-tetrazatricyclo[7.3.1.02,6]trideca-3,7,11-triene
CID 162812457
(6S,9R)-6,8-dimethyl-3,12-bis(2,4,6-trimethylphenyl)-5,10-dioxa-1,2,4,11-tetrazatricyclo[7.3.1.02,6]trideca-3,7,11-triene
CID 162813807
(6R,9R)-6,8-dimethyl-3,12-bis(2,4,6-trimethylphenyl)-5,10-dioxa-1,2,4,11-tetrazatricyclo[7.3.1.02,6]trideca-3,7,11-triene
CID 162813808

Frequently Asked Questions

What is the IUPAC name of (6R,9S)-6,8-dimethyl-3,12-bis(2,4,6-trimethylphenyl)-5,10-dioxa-1,2,4,11-tetrazatricyclo[7.3.1.02,6]trideca-3,7,11-triene?
The IUPAC name of (6R,9S)-6,8-dimethyl-3,12-bis(2,4,6-trimethylphenyl)-5,10-dioxa-1,2,4,11-tetrazatricyclo[7.3.1.02,6]trideca-3,7,11-triene (CID 162813806) is (6R,9S)-6,8-dimethyl-3,12-bis(2,4,6-trimethylphenyl)-5,10-dioxa-1,2,4,11-tetrazatricyclo[7.3.1.02,6]trideca-3,7,11-triene.
What is the SMILES notation for (6R,9S)-6,8-dimethyl-3,12-bis(2,4,6-trimethylphenyl)-5,10-dioxa-1,2,4,11-tetrazatricyclo[7.3.1.02,6]trideca-3,7,11-triene?
The canonical SMILES for (6R,9S)-6,8-dimethyl-3,12-bis(2,4,6-trimethylphenyl)-5,10-dioxa-1,2,4,11-tetrazatricyclo[7.3.1.02,6]trideca-3,7,11-triene is CC1=C[C@@]2(C)ON=C(c3c(C)cc(C)cc3C)N2N2C[C@H]1ON=C2c1c(C)cc(C)cc1C.
What is the InChIKey of (6R,9S)-6,8-dimethyl-3,12-bis(2,4,6-trimethylphenyl)-5,10-dioxa-1,2,4,11-tetrazatricyclo[7.3.1.02,6]trideca-3,7,11-triene?
The InChIKey is GVJYHWHQKXVCCA-AJTFRIOCSA-N. The full InChI is InChI=1S/C27H32N4O2/c1-15-9-17(3)23(18(4)10-15)25-28-32-22-14-30(25)31-26(29-33-27(31,8)13-21(22)7)24-19(5)11-16(2)12-20(24)6/h9-13,22H,14H2,1-8H3/t22-,27-/m1/s1.
What are the key properties of (6R,9S)-6,8-dimethyl-3,12-bis(2,4,6-trimethylphenyl)-5,10-dioxa-1,2,4,11-tetrazatricyclo[7.3.1.02,6]trideca-3,7,11-triene?
(6R,9S)-6,8-dimethyl-3,12-bis(2,4,6-trimethylphenyl)-5,10-dioxa-1,2,4,11-tetrazatricyclo[7.3.1.02,6]trideca-3,7,11-triene has a molecular weight of 444.58 g/mol, XLogP of 5.18, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6R,9S)-6,8-dimethyl-3,12-bis(2,4,6-trimethylphenyl)-5,10-dioxa-1,2,4,11-tetrazatricyclo[7.3.1.02,6]trideca-3,7,11-triene is sourced from PubChem (CID 162813806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).