1,5-dimethyl-3,7-bis(quinoxaline-6-carbonyl)-3,7-diazabicyclo[3.3.1]nonan-9-one;[1,5-dimethyl-7-(quinoxaline-6-carbonyl)-3,7-diazabicyclo[3.3.1]nonan-3-yl]-quinoxalin-6-ylmethanone

C54H50N12O5 — CID 161373531

IUPAC1,5-dimethyl-3,7-bis(quinoxaline-6-carbonyl)-3,7-diazabicyclo[3.3.1]nonan-9-one;[1,5-dimethyl-7-(quinoxaline-6-carbonyl)-3,7-diazabicyclo[3.3.1]nonan-3-yl]-quinoxalin-6-ylmethanone
SMILESCC12CN(C(=O)c3ccc4nccnc4c3)CC(C)(CN(C(=O)c3ccc4nccnc4c3)C1)C2.CC12CN(C(=O)c3ccc4nccnc4c3)CC(C)(CN(C(=O)c3ccc4nccnc4c3)C1)C2=O
InChIInChI=1S/C27H24N6O3.C27H26N6O2/c1-26-13-32(23(34)17-3-5-19-21(11-17)30-9-7-28-19)15-27(2,25(26)36)16-33(14-26)24(35)18-4-6-20-22(12-18)31-10-8-29-20;1-26-13-27(2,16-32(14-26)24(34)18-3-5-20-22(11-18)30-9-7-28-20)17-33(15-26)25(35)19-4-6-21-23(12-19)31-10-8-29-21/h3-12H,13-16H2,1-2H3;3-12H,13-17H2,1-2H3
InChIKeyVQTXPLVDDJMRCU-UHFFFAOYSA-N
MW947.07 g/mol
LogP6.35
Rot. Bonds4

About 1,5-dimethyl-3,7-bis(quinoxaline-6-carbonyl)-3,7-diazabicyclo[3.3.1]nonan-9-one;[1,5-dimethyl-7-(quinoxaline-6-carbonyl)-3,7-diazabicyclo[3.3.1]nonan-3-yl]-quinoxalin-6-ylmethanone

1,5-dimethyl-3,7-bis(quinoxaline-6-carbonyl)-3,7-diazabicyclo[3.3.1]nonan-9-one;[1,5-dimethyl-7-(quinoxaline-6-carbonyl)-3,7-diazabicyclo[3.3.1]nonan-3-yl]-quinoxalin-6-ylmethanone (PubChem CID 161373531) has the molecular formula C54H50N12O5 and a molecular weight of 947.07 g/mol. Its IUPAC name is 1,5-dimethyl-3,7-bis(quinoxaline-6-carbonyl)-3,7-diazabicyclo[3.3.1]nonan-9-one;[1,5-dimethyl-7-(quinoxaline-6-carbonyl)-3,7-diazabicyclo[3.3.1]nonan-3-yl]-quinoxalin-6-ylmethanone.

Molecular Properties

Compound Name1,5-dimethyl-3,7-bis(quinoxaline-6-carbonyl)-3,7-diazabicyclo[3.3.1]nonan-9-one;[1,5-dimethyl-7-(quinoxaline-6-carbonyl)-3,7-diazabicyclo[3.3.1]nonan-3-yl]-quinoxalin-6-ylmethanone
PubChem CID161373531
Molecular FormulaC54H50N12O5
Molecular Weight947.07 g/mol
Exact Mass946.40
IUPAC Name1,5-dimethyl-3,7-bis(quinoxaline-6-carbonyl)-3,7-diazabicyclo[3.3.1]nonan-9-one;[1,5-dimethyl-7-(quinoxaline-6-carbonyl)-3,7-diazabicyclo[3.3.1]nonan-3-yl]-quinoxalin-6-ylmethanone
SMILESCC12CN(C(=O)c3ccc4nccnc4c3)CC(C)(CN(C(=O)c3ccc4nccnc4c3)C1)C2.CC12CN(C(=O)c3ccc4nccnc4c3)CC(C)(CN(C(=O)c3ccc4nccnc4c3)C1)C2=O
InChIInChI=1S/C27H24N6O3.C27H26N6O2/c1-26-13-32(23(34)17-3-5-19-21(11-17)30-9-7-28-19)15-27(2,25(26)36)16-33(14-26)24(35)18-4-6-20-22(12-18)31-10-8-29-20;1-26-13-27(2,16-32(14-26)24(34)18-3-5-20-22(11-18)30-9-7-28-20)17-33(15-26)25(35)19-4-6-21-23(12-19)31-10-8-29-21/h3-12H,13-16H2,1-2H3;3-12H,13-17H2,1-2H3
InChIKeyVQTXPLVDDJMRCU-UHFFFAOYSA-N
XLogP6.35
TPSA201.43 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds4
Heavy Atoms71
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500947.07
LogP ≤ 56.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Analyze 1,5-dimethyl-3,7-bis(quinoxaline-6-carbonyl)-3,7-diazabicyclo[3.3.1]nonan-9-one;[1,5-dimethyl-7-(quinoxaline-6-carbonyl)-3,7-diazabicyclo[3.3.1]nonan-3-yl]-quinoxalin-6-ylmethanone with MolForge

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Related Compounds

(3-hydroxy-3-methylpiperidin-1-yl)-quinoxalin-6-ylmethanone
CID 115874915
[(3R)-3-methylpiperazin-1-yl]-quinoxalin-6-ylmethanone
CID 81426962
(3-aminoazetidin-1-yl)-quinoxalin-6-ylmethanone
CID 63754364
3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl(quinoxalin-6-yl)methanone
CID 121184096
(1-methylbenzimidazol-5-yl)-(3-methyl-3-phenylazetidin-1-yl)methanone
CID 136554374
phenyl-[(1R,5R)-1,5,7-trimethyl-3,7-diazabicyclo[3.3.1]nonan-3-yl]methanone
CID 98177898
(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-quinoxalin-6-ylmethanone
CID 110690549
[3-(aminomethyl)pyrrolidin-1-yl]-quinoxalin-6-ylmethanone
CID 62875893
(3-bromopyrrolidin-1-yl)-quinoxalin-6-ylmethanone
CID 80677717
3,7-bis(3,4-dihydro-2H-chromene-6-carbonyl)-1,5-dimethyl-3,7-diazabicyclo[3.3.1]nonan-9-one
CID 142768959
(3-chloropiperidin-1-yl)-quinoxalin-6-ylmethanone
CID 55185515
[4-(5-methyl-1,3,4-thiadiazol-2-yl)piperidin-1-yl]-quinoxalin-6-ylmethanone
CID 71793080

Frequently Asked Questions

What is the IUPAC name of 1,5-dimethyl-3,7-bis(quinoxaline-6-carbonyl)-3,7-diazabicyclo[3.3.1]nonan-9-one;[1,5-dimethyl-7-(quinoxaline-6-carbonyl)-3,7-diazabicyclo[3.3.1]nonan-3-yl]-quinoxalin-6-ylmethanone?
The IUPAC name of 1,5-dimethyl-3,7-bis(quinoxaline-6-carbonyl)-3,7-diazabicyclo[3.3.1]nonan-9-one;[1,5-dimethyl-7-(quinoxaline-6-carbonyl)-3,7-diazabicyclo[3.3.1]nonan-3-yl]-quinoxalin-6-ylmethanone (CID 161373531) is 1,5-dimethyl-3,7-bis(quinoxaline-6-carbonyl)-3,7-diazabicyclo[3.3.1]nonan-9-one;[1,5-dimethyl-7-(quinoxaline-6-carbonyl)-3,7-diazabicyclo[3.3.1]nonan-3-yl]-quinoxalin-6-ylmethanone.
What is the SMILES notation for 1,5-dimethyl-3,7-bis(quinoxaline-6-carbonyl)-3,7-diazabicyclo[3.3.1]nonan-9-one;[1,5-dimethyl-7-(quinoxaline-6-carbonyl)-3,7-diazabicyclo[3.3.1]nonan-3-yl]-quinoxalin-6-ylmethanone?
The canonical SMILES for 1,5-dimethyl-3,7-bis(quinoxaline-6-carbonyl)-3,7-diazabicyclo[3.3.1]nonan-9-one;[1,5-dimethyl-7-(quinoxaline-6-carbonyl)-3,7-diazabicyclo[3.3.1]nonan-3-yl]-quinoxalin-6-ylmethanone is CC12CN(C(=O)c3ccc4nccnc4c3)CC(C)(CN(C(=O)c3ccc4nccnc4c3)C1)C2.CC12CN(C(=O)c3ccc4nccnc4c3)CC(C)(CN(C(=O)c3ccc4nccnc4c3)C1)C2=O.
What is the InChIKey of 1,5-dimethyl-3,7-bis(quinoxaline-6-carbonyl)-3,7-diazabicyclo[3.3.1]nonan-9-one;[1,5-dimethyl-7-(quinoxaline-6-carbonyl)-3,7-diazabicyclo[3.3.1]nonan-3-yl]-quinoxalin-6-ylmethanone?
The InChIKey is VQTXPLVDDJMRCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24N6O3.C27H26N6O2/c1-26-13-32(23(34)17-3-5-19-21(11-17)30-9-7-28-19)15-27(2,25(26)36)16-33(14-26)24(35)18-4-6-20-22(12-18)31-10-8-29-20;1-26-13-27(2,16-32(14-26)24(34)18-3-5-20-22(11-18)30-9-7-28-20)17-33(15-26)25(35)19-4-6-21-23(12-19)31-10-8-29-21/h3-12H,13-16H2,1-2H3;3-12H,13-17H2,1-2H3.
What are the key properties of 1,5-dimethyl-3,7-bis(quinoxaline-6-carbonyl)-3,7-diazabicyclo[3.3.1]nonan-9-one;[1,5-dimethyl-7-(quinoxaline-6-carbonyl)-3,7-diazabicyclo[3.3.1]nonan-3-yl]-quinoxalin-6-ylmethanone?
1,5-dimethyl-3,7-bis(quinoxaline-6-carbonyl)-3,7-diazabicyclo[3.3.1]nonan-9-one;[1,5-dimethyl-7-(quinoxaline-6-carbonyl)-3,7-diazabicyclo[3.3.1]nonan-3-yl]-quinoxalin-6-ylmethanone has a molecular weight of 947.07 g/mol, XLogP of 6.35, 4 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5-dimethyl-3,7-bis(quinoxaline-6-carbonyl)-3,7-diazabicyclo[3.3.1]nonan-9-one;[1,5-dimethyl-7-(quinoxaline-6-carbonyl)-3,7-diazabicyclo[3.3.1]nonan-3-yl]-quinoxalin-6-ylmethanone is sourced from PubChem (CID 161373531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).