13-[(1S,2S,3R)-2,3-dimethylcyclohexyl]-6-[(1R,2S,3S)-2,3-dimethylcyclohexyl]-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone

C30H34N2O4 — CID 124818032

IUPAC13-[(1S,2S,3R)-2,3-dimethylcyclohexyl]-6-[(1R,2S,3S)-2,3-dimethylcyclohexyl]-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone
SMILESC[C@@H]1[C@H](N2C(=O)c3ccc4c5c(ccc(c35)C2=O)C(=O)N([C@H]2CCC[C@@H](C)[C@@H]2C)C4=O)CCC[C@@H]1C
InChIInChI=1S/C30H34N2O4/c1-15-7-5-9-23(17(15)3)31-27(33)19-11-13-21-26-22(14-12-20(25(19)26)28(31)34)30(36)32(29(21)35)24-10-6-8-16(2)18(24)4/h11-18,23-24H,5-10H2,1-4H3/t15-,16+,17-,18-,23+,24-/m0/s1
InChIKeyAASLOMJBKLCZLF-XDNJPJQUSA-N
MW486.61 g/mol
LogP5.68
Rot. Bonds2

About 13-[(1S,2S,3R)-2,3-dimethylcyclohexyl]-6-[(1R,2S,3S)-2,3-dimethylcyclohexyl]-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone

13-[(1S,2S,3R)-2,3-dimethylcyclohexyl]-6-[(1R,2S,3S)-2,3-dimethylcyclohexyl]-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone (PubChem CID 124818032) has the molecular formula C30H34N2O4 and a molecular weight of 486.61 g/mol. Its IUPAC name is 13-[(1S,2S,3R)-2,3-dimethylcyclohexyl]-6-[(1R,2S,3S)-2,3-dimethylcyclohexyl]-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone.

Molecular Properties

Compound Name13-[(1S,2S,3R)-2,3-dimethylcyclohexyl]-6-[(1R,2S,3S)-2,3-dimethylcyclohexyl]-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone
PubChem CID124818032
Molecular FormulaC30H34N2O4
Molecular Weight486.61 g/mol
Exact Mass486.25
IUPAC Name13-[(1S,2S,3R)-2,3-dimethylcyclohexyl]-6-[(1R,2S,3S)-2,3-dimethylcyclohexyl]-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone
SMILESC[C@@H]1[C@H](N2C(=O)c3ccc4c5c(ccc(c35)C2=O)C(=O)N([C@H]2CCC[C@@H](C)[C@@H]2C)C4=O)CCC[C@@H]1C
InChIInChI=1S/C30H34N2O4/c1-15-7-5-9-23(17(15)3)31-27(33)19-11-13-21-26-22(14-12-20(25(19)26)28(31)34)30(36)32(29(21)35)24-10-6-8-16(2)18(24)4/h11-18,23-24H,5-10H2,1-4H3/t15-,16+,17-,18-,23+,24-/m0/s1
InChIKeyAASLOMJBKLCZLF-XDNJPJQUSA-N
XLogP5.68
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.61
LogP ≤ 55.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 13-[(1S,2S,3R)-2,3-dimethylcyclohexyl]-6-[(1R,2S,3S)-2,3-dimethylcyclohexyl]-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 13-[(1S,2S,3R)-2,3-dimethylcyclohexyl]-6-[(1R,2S,3S)-2,3-dimethylcyclohexyl]-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone?
The IUPAC name of 13-[(1S,2S,3R)-2,3-dimethylcyclohexyl]-6-[(1R,2S,3S)-2,3-dimethylcyclohexyl]-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone (CID 124818032) is 13-[(1S,2S,3R)-2,3-dimethylcyclohexyl]-6-[(1R,2S,3S)-2,3-dimethylcyclohexyl]-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone.
What is the SMILES notation for 13-[(1S,2S,3R)-2,3-dimethylcyclohexyl]-6-[(1R,2S,3S)-2,3-dimethylcyclohexyl]-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone?
The canonical SMILES for 13-[(1S,2S,3R)-2,3-dimethylcyclohexyl]-6-[(1R,2S,3S)-2,3-dimethylcyclohexyl]-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone is C[C@@H]1[C@H](N2C(=O)c3ccc4c5c(ccc(c35)C2=O)C(=O)N([C@H]2CCC[C@@H](C)[C@@H]2C)C4=O)CCC[C@@H]1C.
What is the InChIKey of 13-[(1S,2S,3R)-2,3-dimethylcyclohexyl]-6-[(1R,2S,3S)-2,3-dimethylcyclohexyl]-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone?
The InChIKey is AASLOMJBKLCZLF-XDNJPJQUSA-N. The full InChI is InChI=1S/C30H34N2O4/c1-15-7-5-9-23(17(15)3)31-27(33)19-11-13-21-26-22(14-12-20(25(19)26)28(31)34)30(36)32(29(21)35)24-10-6-8-16(2)18(24)4/h11-18,23-24H,5-10H2,1-4H3/t15-,16+,17-,18-,23+,24-/m0/s1.
What are the key properties of 13-[(1S,2S,3R)-2,3-dimethylcyclohexyl]-6-[(1R,2S,3S)-2,3-dimethylcyclohexyl]-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone?
13-[(1S,2S,3R)-2,3-dimethylcyclohexyl]-6-[(1R,2S,3S)-2,3-dimethylcyclohexyl]-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone has a molecular weight of 486.61 g/mol, XLogP of 5.68, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 13-[(1S,2S,3R)-2,3-dimethylcyclohexyl]-6-[(1R,2S,3S)-2,3-dimethylcyclohexyl]-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone is sourced from PubChem (CID 124818032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).