2-[4-[(1R,5S)-9-[(1S,3S,5R,7S,9R)-9-methyl-5-tricyclo[5.2.1.03,9]decanyl]-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]-1,2,4-triazine-3,5-dione

C30H36N6O3 — CID 154939888

IUPAC2-[4-[(1R,5S)-9-[(1S,3S,5R,7S,9R)-9-methyl-5-tricyclo[5.2.1.03,9]decanyl]-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]-1,2,4-triazine-3,5-dione
SMILESC[C@]12C[C@H]3C[C@@H](N4[C@@H]5CCC[C@H]4CC(n4c(=O)c(-n6ncc(=O)[nH]c6=O)nc6ccccc64)C5)C[C@@H]1C[C@@H]2C3
InChIInChI=1S/C30H36N6O3/c1-30-15-17-9-18(30)11-19(30)12-22(10-17)34-20-5-4-6-21(34)14-23(13-20)35-25-8-3-2-7-24(25)32-27(28(35)38)36-29(39)33-26(37)16-31-36/h2-3,7-8,16-23H,4-6,9-15H2,1H3,(H,33,37,39)/t17-,18+,19+,20-,21+,22-,23?,30-/m1/s1
InChIKeyXQLALAHQRLXOSO-LIXJUNQUSA-N
MW528.66 g/mol
LogP3.40
Rot. Bonds3

About 2-[4-[(1R,5S)-9-[(1S,3S,5R,7S,9R)-9-methyl-5-tricyclo[5.2.1.03,9]decanyl]-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]-1,2,4-triazine-3,5-dione

2-[4-[(1R,5S)-9-[(1S,3S,5R,7S,9R)-9-methyl-5-tricyclo[5.2.1.03,9]decanyl]-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]-1,2,4-triazine-3,5-dione (PubChem CID 154939888) has the molecular formula C30H36N6O3 and a molecular weight of 528.66 g/mol. Its IUPAC name is 2-[4-[(1R,5S)-9-[(1S,3S,5R,7S,9R)-9-methyl-5-tricyclo[5.2.1.03,9]decanyl]-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]-1,2,4-triazine-3,5-dione.

Molecular Properties

Compound Name2-[4-[(1R,5S)-9-[(1S,3S,5R,7S,9R)-9-methyl-5-tricyclo[5.2.1.03,9]decanyl]-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]-1,2,4-triazine-3,5-dione
PubChem CID154939888
Molecular FormulaC30H36N6O3
Molecular Weight528.66 g/mol
Exact Mass528.28
IUPAC Name2-[4-[(1R,5S)-9-[(1S,3S,5R,7S,9R)-9-methyl-5-tricyclo[5.2.1.03,9]decanyl]-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]-1,2,4-triazine-3,5-dione
SMILESC[C@]12C[C@H]3C[C@@H](N4[C@@H]5CCC[C@H]4CC(n4c(=O)c(-n6ncc(=O)[nH]c6=O)nc6ccccc64)C5)C[C@@H]1C[C@@H]2C3
InChIInChI=1S/C30H36N6O3/c1-30-15-17-9-18(30)11-19(30)12-22(10-17)34-20-5-4-6-21(34)14-23(13-20)35-25-8-3-2-7-24(25)32-27(28(35)38)36-29(39)33-26(37)16-31-36/h2-3,7-8,16-23H,4-6,9-15H2,1H3,(H,33,37,39)/t17-,18+,19+,20-,21+,22-,23?,30-/m1/s1
InChIKeyXQLALAHQRLXOSO-LIXJUNQUSA-N
XLogP3.40
TPSA105.88 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.66
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-[4-[(1R,5S)-9-[(1S,3S,5R,7S,9R)-9-methyl-5-tricyclo[5.2.1.03,9]decanyl]-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]-1,2,4-triazine-3,5-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(1R,5S)-9-[(1S,3S,5R,7S,9R)-9-methyl-5-tricyclo[5.2.1.03,9]decanyl]-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]-1,2,4-triazine-3,5-dione?
The IUPAC name of 2-[4-[(1R,5S)-9-[(1S,3S,5R,7S,9R)-9-methyl-5-tricyclo[5.2.1.03,9]decanyl]-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]-1,2,4-triazine-3,5-dione (CID 154939888) is 2-[4-[(1R,5S)-9-[(1S,3S,5R,7S,9R)-9-methyl-5-tricyclo[5.2.1.03,9]decanyl]-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]-1,2,4-triazine-3,5-dione.
What is the SMILES notation for 2-[4-[(1R,5S)-9-[(1S,3S,5R,7S,9R)-9-methyl-5-tricyclo[5.2.1.03,9]decanyl]-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]-1,2,4-triazine-3,5-dione?
The canonical SMILES for 2-[4-[(1R,5S)-9-[(1S,3S,5R,7S,9R)-9-methyl-5-tricyclo[5.2.1.03,9]decanyl]-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]-1,2,4-triazine-3,5-dione is C[C@]12C[C@H]3C[C@@H](N4[C@@H]5CCC[C@H]4CC(n4c(=O)c(-n6ncc(=O)[nH]c6=O)nc6ccccc64)C5)C[C@@H]1C[C@@H]2C3.
What is the InChIKey of 2-[4-[(1R,5S)-9-[(1S,3S,5R,7S,9R)-9-methyl-5-tricyclo[5.2.1.03,9]decanyl]-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]-1,2,4-triazine-3,5-dione?
The InChIKey is XQLALAHQRLXOSO-LIXJUNQUSA-N. The full InChI is InChI=1S/C30H36N6O3/c1-30-15-17-9-18(30)11-19(30)12-22(10-17)34-20-5-4-6-21(34)14-23(13-20)35-25-8-3-2-7-24(25)32-27(28(35)38)36-29(39)33-26(37)16-31-36/h2-3,7-8,16-23H,4-6,9-15H2,1H3,(H,33,37,39)/t17-,18+,19+,20-,21+,22-,23?,30-/m1/s1.
What are the key properties of 2-[4-[(1R,5S)-9-[(1S,3S,5R,7S,9R)-9-methyl-5-tricyclo[5.2.1.03,9]decanyl]-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]-1,2,4-triazine-3,5-dione?
2-[4-[(1R,5S)-9-[(1S,3S,5R,7S,9R)-9-methyl-5-tricyclo[5.2.1.03,9]decanyl]-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]-1,2,4-triazine-3,5-dione has a molecular weight of 528.66 g/mol, XLogP of 3.40, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(1R,5S)-9-[(1S,3S,5R,7S,9R)-9-methyl-5-tricyclo[5.2.1.03,9]decanyl]-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]-1,2,4-triazine-3,5-dione is sourced from PubChem (CID 154939888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).