(1S,10S,11S,17S)-3,6-dimethyl-14-[(1R,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-12,14,16-triazahexacyclo[8.7.2.211,17.01,10.02,7.012,16]henicosa-2,4,6,18,20-pentaene-13,15-dione

C30H35N3O2 — CID 98557975

IUPAC(1S,10S,11S,17S)-3,6-dimethyl-14-[(1R,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-12,14,16-triazahexacyclo[8.7.2.211,17.01,10.02,7.012,16]henicosa-2,4,6,18,20-pentaene-13,15-dione
SMILESCc1ccc(C)c2c1CC[C@]13C=C[C@]21[C@@H]1C=C[C@@H]3n2c(=O)n([C@@H]3C[C@@H]4CC[C@]3(C)C4(C)C)c(=O)n21
InChIInChI=1S/C30H35N3O2/c1-17-6-7-18(2)24-20(17)11-13-29-14-15-30(24,29)22-9-8-21(29)32-25(34)31(26(35)33(22)32)23-16-19-10-12-28(23,5)27(19,3)4/h6-9,14-15,19,21-23H,10-13,16H2,1-5H3/t19-,21-,22-,23+,28-,29+,30-/m0/s1
InChIKeyHFTJRLQENRWGBS-XKAPDLRJSA-N
MW469.63 g/mol
LogP4.92
Rot. Bonds1

About (1S,10S,11S,17S)-3,6-dimethyl-14-[(1R,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-12,14,16-triazahexacyclo[8.7.2.211,17.01,10.02,7.012,16]henicosa-2,4,6,18,20-pentaene-13,15-dione

(1S,10S,11S,17S)-3,6-dimethyl-14-[(1R,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-12,14,16-triazahexacyclo[8.7.2.211,17.01,10.02,7.012,16]henicosa-2,4,6,18,20-pentaene-13,15-dione (PubChem CID 98557975) has the molecular formula C30H35N3O2 and a molecular weight of 469.63 g/mol. Its IUPAC name is (1S,10S,11S,17S)-3,6-dimethyl-14-[(1R,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-12,14,16-triazahexacyclo[8.7.2.211,17.01,10.02,7.012,16]henicosa-2,4,6,18,20-pentaene-13,15-dione.

Molecular Properties

Compound Name(1S,10S,11S,17S)-3,6-dimethyl-14-[(1R,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-12,14,16-triazahexacyclo[8.7.2.211,17.01,10.02,7.012,16]henicosa-2,4,6,18,20-pentaene-13,15-dione
PubChem CID98557975
Molecular FormulaC30H35N3O2
Molecular Weight469.63 g/mol
Exact Mass469.27
IUPAC Name(1S,10S,11S,17S)-3,6-dimethyl-14-[(1R,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-12,14,16-triazahexacyclo[8.7.2.211,17.01,10.02,7.012,16]henicosa-2,4,6,18,20-pentaene-13,15-dione
SMILESCc1ccc(C)c2c1CC[C@]13C=C[C@]21[C@@H]1C=C[C@@H]3n2c(=O)n([C@@H]3C[C@@H]4CC[C@]3(C)C4(C)C)c(=O)n21
InChIInChI=1S/C30H35N3O2/c1-17-6-7-18(2)24-20(17)11-13-29-14-15-30(24,29)22-9-8-21(29)32-25(34)31(26(35)33(22)32)23-16-19-10-12-28(23,5)27(19,3)4/h6-9,14-15,19,21-23H,10-13,16H2,1-5H3/t19-,21-,22-,23+,28-,29+,30-/m0/s1
InChIKeyHFTJRLQENRWGBS-XKAPDLRJSA-N
XLogP4.92
TPSA48.93 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.63
LogP ≤ 54.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (1S,10S,11S,17S)-3,6-dimethyl-14-[(1R,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-12,14,16-triazahexacyclo[8.7.2.211,17.01,10.02,7.012,16]henicosa-2,4,6,18,20-pentaene-13,15-dione with MolForge

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Related Compounds

(1S,10S,11S,17S)-14-[(1R,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-12,14,16-triazahexacyclo[8.7.2.211,17.01,10.02,7.012,16]henicosa-2,4,6,18,20-pentaene-13,15-dione
CID 124826906
(1R,10R,11S,17S)-14-[(1R,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-12,14,16-triazahexacyclo[8.7.2.211,17.01,10.02,7.012,16]henicosa-2,4,6,8,18,20-hexaene-13,15-dione
CID 124827129
(1R,10R,11S,17S)-17-methyl-14-[(1R,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-12,14,16-triazahexacyclo[8.7.2.211,17.01,10.02,7.012,16]henicosa-2,4,6,18,20-pentaene-13,15-dione
CID 124827155
(1S,7S,8R,11R)-4-[(1R,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-2,4,6-triazatetracyclo[5.4.2.02,6.08,11]trideca-9,12-diene-3,5-dione
CID 124827122
(1R,7R,8S,11S)-4-[(1S,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-2,4,6-triazatetracyclo[5.4.2.02,6.08,11]trideca-9,12-diene-3,5-dione
CID 98557113
(1S,2R,13R,14S)-17-[(1R,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-15,17,19-triazapentacyclo[12.5.2.12,12.02,13.015,19]docosa-12(22),20-diene-16,18-dione
CID 125035317
(1S,2R,13S,14S)-17-[(1R,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-15,17,19-triazapentacyclo[12.5.2.12,12.02,13.015,19]docosa-12(22),20-diene-16,18-dione
CID 125035316
(1R,7S,9S,12R)-4-[(1R,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-2,4,6-triazatetracyclo[7.4.0.02,6.07,12]tridecane-3,5-dione
CID 98164138
(1R,7R,8S,9S,10R,11S)-9,10-dibromo-4-[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-2,4,6-triazatetracyclo[5.4.2.02,6.08,11]tridec-12-ene-3,5-dione
CID 98557427
(1R,12R,18R,21S)-15-[(1R,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-13,15,17-triazahexacyclo[10.5.4.02,11.03,8.013,17.018,21]henicosa-2(11),3,5,7,19-pentaene-14,16-dione
CID 98164332
(1S,7R,8R,19R)-4-[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-2,4,6-triazapentacyclo[8.8.1.02,6.07,17.08,19]nonadeca-9,17-diene-3,5-dione
CID 98311757
(1R,12R,13R,14S)-17-[(1R,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-15,17,19-triazapentacyclo[12.5.2.111,13.01,12.015,19]docosa-11(22),20-diene-16,18-dione
CID 125035128

Frequently Asked Questions

What is the IUPAC name of (1S,10S,11S,17S)-3,6-dimethyl-14-[(1R,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-12,14,16-triazahexacyclo[8.7.2.211,17.01,10.02,7.012,16]henicosa-2,4,6,18,20-pentaene-13,15-dione?
The IUPAC name of (1S,10S,11S,17S)-3,6-dimethyl-14-[(1R,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-12,14,16-triazahexacyclo[8.7.2.211,17.01,10.02,7.012,16]henicosa-2,4,6,18,20-pentaene-13,15-dione (CID 98557975) is (1S,10S,11S,17S)-3,6-dimethyl-14-[(1R,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-12,14,16-triazahexacyclo[8.7.2.211,17.01,10.02,7.012,16]henicosa-2,4,6,18,20-pentaene-13,15-dione.
What is the SMILES notation for (1S,10S,11S,17S)-3,6-dimethyl-14-[(1R,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-12,14,16-triazahexacyclo[8.7.2.211,17.01,10.02,7.012,16]henicosa-2,4,6,18,20-pentaene-13,15-dione?
The canonical SMILES for (1S,10S,11S,17S)-3,6-dimethyl-14-[(1R,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-12,14,16-triazahexacyclo[8.7.2.211,17.01,10.02,7.012,16]henicosa-2,4,6,18,20-pentaene-13,15-dione is Cc1ccc(C)c2c1CC[C@]13C=C[C@]21[C@@H]1C=C[C@@H]3n2c(=O)n([C@@H]3C[C@@H]4CC[C@]3(C)C4(C)C)c(=O)n21.
What is the InChIKey of (1S,10S,11S,17S)-3,6-dimethyl-14-[(1R,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-12,14,16-triazahexacyclo[8.7.2.211,17.01,10.02,7.012,16]henicosa-2,4,6,18,20-pentaene-13,15-dione?
The InChIKey is HFTJRLQENRWGBS-XKAPDLRJSA-N. The full InChI is InChI=1S/C30H35N3O2/c1-17-6-7-18(2)24-20(17)11-13-29-14-15-30(24,29)22-9-8-21(29)32-25(34)31(26(35)33(22)32)23-16-19-10-12-28(23,5)27(19,3)4/h6-9,14-15,19,21-23H,10-13,16H2,1-5H3/t19-,21-,22-,23+,28-,29+,30-/m0/s1.
What are the key properties of (1S,10S,11S,17S)-3,6-dimethyl-14-[(1R,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-12,14,16-triazahexacyclo[8.7.2.211,17.01,10.02,7.012,16]henicosa-2,4,6,18,20-pentaene-13,15-dione?
(1S,10S,11S,17S)-3,6-dimethyl-14-[(1R,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-12,14,16-triazahexacyclo[8.7.2.211,17.01,10.02,7.012,16]henicosa-2,4,6,18,20-pentaene-13,15-dione has a molecular weight of 469.63 g/mol, XLogP of 4.92, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,10S,11S,17S)-3,6-dimethyl-14-[(1R,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-12,14,16-triazahexacyclo[8.7.2.211,17.01,10.02,7.012,16]henicosa-2,4,6,18,20-pentaene-13,15-dione is sourced from PubChem (CID 98557975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).