(1R,3R)-1,3-dimethyl-6,11-bis(2,4,6-trimethylphenyl)-4,13-dioxa-5,7,10,12-tetrazatricyclo[8.3.0.03,7]trideca-5,11-diene

C27H34N4O2 — CID 14642131

IUPAC(1R,3R)-1,3-dimethyl-6,11-bis(2,4,6-trimethylphenyl)-4,13-dioxa-5,7,10,12-tetrazatricyclo[8.3.0.03,7]trideca-5,11-diene
SMILESCc1cc(C)c(C2=NO[C@]3(C)C[C@@]4(C)ON=C(c5c(C)cc(C)cc5C)N4CCN23)c(C)c1
InChIInChI=1S/C27H34N4O2/c1-16-11-18(3)22(19(4)12-16)24-28-32-26(7)15-27(8)31(10-9-30(24)26)25(29-33-27)23-20(5)13-17(2)14-21(23)6/h11-14H,9-10,15H2,1-8H3/t26-,27-/m1/s1
InChIKeyJHCJWCJXZQIVGD-KAYWLYCHSA-N
MW446.60 g/mol
LogP5.06
Rot. Bonds2

About (1R,3R)-1,3-dimethyl-6,11-bis(2,4,6-trimethylphenyl)-4,13-dioxa-5,7,10,12-tetrazatricyclo[8.3.0.03,7]trideca-5,11-diene

(1R,3R)-1,3-dimethyl-6,11-bis(2,4,6-trimethylphenyl)-4,13-dioxa-5,7,10,12-tetrazatricyclo[8.3.0.03,7]trideca-5,11-diene (PubChem CID 14642131) has the molecular formula C27H34N4O2 and a molecular weight of 446.60 g/mol. Its IUPAC name is (1R,3R)-1,3-dimethyl-6,11-bis(2,4,6-trimethylphenyl)-4,13-dioxa-5,7,10,12-tetrazatricyclo[8.3.0.03,7]trideca-5,11-diene.

Molecular Properties

Compound Name(1R,3R)-1,3-dimethyl-6,11-bis(2,4,6-trimethylphenyl)-4,13-dioxa-5,7,10,12-tetrazatricyclo[8.3.0.03,7]trideca-5,11-diene
PubChem CID14642131
Molecular FormulaC27H34N4O2
Molecular Weight446.60 g/mol
Exact Mass446.27
IUPAC Name(1R,3R)-1,3-dimethyl-6,11-bis(2,4,6-trimethylphenyl)-4,13-dioxa-5,7,10,12-tetrazatricyclo[8.3.0.03,7]trideca-5,11-diene
SMILESCc1cc(C)c(C2=NO[C@]3(C)C[C@@]4(C)ON=C(c5c(C)cc(C)cc5C)N4CCN23)c(C)c1
InChIInChI=1S/C27H34N4O2/c1-16-11-18(3)22(19(4)12-16)24-28-32-26(7)15-27(8)31(10-9-30(24)26)25(29-33-27)23-20(5)13-17(2)14-21(23)6/h11-14H,9-10,15H2,1-8H3/t26-,27-/m1/s1
InChIKeyJHCJWCJXZQIVGD-KAYWLYCHSA-N
XLogP5.06
TPSA49.66 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.60
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (1R,3R)-1,3-dimethyl-6,11-bis(2,4,6-trimethylphenyl)-4,13-dioxa-5,7,10,12-tetrazatricyclo[8.3.0.03,7]trideca-5,11-diene 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
7,8,9a-Trimethyl-3-(2,4,6-trimethylphenyl)-5,6-dihydro-[1,2,4]oxadiazolo[4,5-d][1,4]diazepine
CID 11231859
(1R,3S)-1,3-dimethyl-6,11-bis(2,4,6-trimethylphenyl)-4,13-dioxa-5,7,10,12-tetrazatricyclo[8.3.0.03,7]trideca-5,11-diene
CID 14642130
(1R,3R)-1-methyl-3-phenyl-6,11-bis(2,4,6-trimethylphenyl)-4,13-dioxa-5,7,10,12-tetrazatricyclo[8.3.0.03,7]trideca-5,11-diene
CID 14642134
2,9,10-Trimethyl-5,11-bis(2,4,6-trimethylphenyl)-3,13-dioxa-4,6,9,12-tetrazatricyclo[8.3.0.02,6]trideca-4,11-diene
CID 14913500
(1S,3S)-1,3-diphenyl-6,11-bis(2,4,6-trimethylphenyl)-4,13-dioxa-5,7,10,12-tetrazatricyclo[8.3.0.03,7]trideca-5,11-diene
CID 21598913
(1S,3S)-1-methyl-3-phenyl-6,11-bis(2,4,6-trimethylphenyl)-4,13-dioxa-5,7,10,12-tetrazatricyclo[8.3.0.03,7]trideca-5,11-diene
CID 101526730
(5S,9'aR)-7'-methyl-9'a-phenyl-3,3'-bis(2,4,6-trimethylphenyl)spiro[4H-1,2-oxazole-5,8'-6,9-dihydro-5H-[1,2,4]oxadiazolo[4,5-d][1,4]diazepine]
CID 11329892
(5S,9'aS)-7',9'a-dimethyl-3,3'-bis(2,4,6-trimethylphenyl)spiro[4H-1,2-oxazole-5,8'-6,9-dihydro-5H-[1,2,4]oxadiazolo[4,5-d][1,4]diazepine]
CID 11374600
1,3-Dimethyl-6,11-bis(2,4,6-trimethylphenyl)-4,13-dioxa-5,7,10,12-tetrazatricyclo[8.3.0.03,7]trideca-5,11-diene
CID 14642129
1-Methyl-3-phenyl-6,11-bis(2,4,6-trimethylphenyl)-4,13-dioxa-5,7,10,12-tetrazatricyclo[8.3.0.03,7]trideca-5,11-diene
CID 14642132
(1S,3R)-1-methyl-3-phenyl-6,11-bis(2,4,6-trimethylphenyl)-4,13-dioxa-5,7,10,12-tetrazatricyclo[8.3.0.03,7]trideca-5,11-diene
CID 14642133

Frequently Asked Questions

What is the IUPAC name of (1R,3R)-1,3-dimethyl-6,11-bis(2,4,6-trimethylphenyl)-4,13-dioxa-5,7,10,12-tetrazatricyclo[8.3.0.03,7]trideca-5,11-diene?
The IUPAC name of (1R,3R)-1,3-dimethyl-6,11-bis(2,4,6-trimethylphenyl)-4,13-dioxa-5,7,10,12-tetrazatricyclo[8.3.0.03,7]trideca-5,11-diene (CID 14642131) is (1R,3R)-1,3-dimethyl-6,11-bis(2,4,6-trimethylphenyl)-4,13-dioxa-5,7,10,12-tetrazatricyclo[8.3.0.03,7]trideca-5,11-diene.
What is the SMILES notation for (1R,3R)-1,3-dimethyl-6,11-bis(2,4,6-trimethylphenyl)-4,13-dioxa-5,7,10,12-tetrazatricyclo[8.3.0.03,7]trideca-5,11-diene?
The canonical SMILES for (1R,3R)-1,3-dimethyl-6,11-bis(2,4,6-trimethylphenyl)-4,13-dioxa-5,7,10,12-tetrazatricyclo[8.3.0.03,7]trideca-5,11-diene is Cc1cc(C)c(C2=NO[C@]3(C)C[C@@]4(C)ON=C(c5c(C)cc(C)cc5C)N4CCN23)c(C)c1.
What is the InChIKey of (1R,3R)-1,3-dimethyl-6,11-bis(2,4,6-trimethylphenyl)-4,13-dioxa-5,7,10,12-tetrazatricyclo[8.3.0.03,7]trideca-5,11-diene?
The InChIKey is JHCJWCJXZQIVGD-KAYWLYCHSA-N. The full InChI is InChI=1S/C27H34N4O2/c1-16-11-18(3)22(19(4)12-16)24-28-32-26(7)15-27(8)31(10-9-30(24)26)25(29-33-27)23-20(5)13-17(2)14-21(23)6/h11-14H,9-10,15H2,1-8H3/t26-,27-/m1/s1.
What are the key properties of (1R,3R)-1,3-dimethyl-6,11-bis(2,4,6-trimethylphenyl)-4,13-dioxa-5,7,10,12-tetrazatricyclo[8.3.0.03,7]trideca-5,11-diene?
(1R,3R)-1,3-dimethyl-6,11-bis(2,4,6-trimethylphenyl)-4,13-dioxa-5,7,10,12-tetrazatricyclo[8.3.0.03,7]trideca-5,11-diene has a molecular weight of 446.60 g/mol, XLogP of 5.06, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3R)-1,3-dimethyl-6,11-bis(2,4,6-trimethylphenyl)-4,13-dioxa-5,7,10,12-tetrazatricyclo[8.3.0.03,7]trideca-5,11-diene is sourced from PubChem (CID 14642131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).