3-amino-6-[3-[(1S,5S)-9-(5-methylhexanoyl)-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]-3-oxopropyl]-4H-1,2,4-triazin-5-one

C20H32N6O4 — CID 165418797

IUPAC3-amino-6-[3-[(1S,5S)-9-(5-methylhexanoyl)-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]-3-oxopropyl]-4H-1,2,4-triazin-5-one
SMILESCC(C)CCCC(=O)N1C[C@H]2COC[C@@H]1CN(C(=O)CCc1nnc(N)[nH]c1=O)C2
InChIInChI=1S/C20H32N6O4/c1-13(2)4-3-5-18(28)26-9-14-8-25(10-15(26)12-30-11-14)17(27)7-6-16-19(29)22-20(21)24-23-16/h13-15H,3-12H2,1-2H3,(H3,21,22,24,29)/t14-,15-/m0/s1
InChIKeyIVZLUFNVTFNDLD-GJZGRUSLSA-N
MW420.51 g/mol
LogP0.19
Rot. Bonds7

About 3-amino-6-[3-[(1S,5S)-9-(5-methylhexanoyl)-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]-3-oxopropyl]-4H-1,2,4-triazin-5-one

3-amino-6-[3-[(1S,5S)-9-(5-methylhexanoyl)-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]-3-oxopropyl]-4H-1,2,4-triazin-5-one (PubChem CID 165418797) has the molecular formula C20H32N6O4 and a molecular weight of 420.51 g/mol. Its IUPAC name is 3-amino-6-[3-[(1S,5S)-9-(5-methylhexanoyl)-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]-3-oxopropyl]-4H-1,2,4-triazin-5-one.

Molecular Properties

Compound Name3-amino-6-[3-[(1S,5S)-9-(5-methylhexanoyl)-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]-3-oxopropyl]-4H-1,2,4-triazin-5-one
PubChem CID165418797
Molecular FormulaC20H32N6O4
Molecular Weight420.51 g/mol
Exact Mass420.25
IUPAC Name3-amino-6-[3-[(1S,5S)-9-(5-methylhexanoyl)-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]-3-oxopropyl]-4H-1,2,4-triazin-5-one
SMILESCC(C)CCCC(=O)N1C[C@H]2COC[C@@H]1CN(C(=O)CCc1nnc(N)[nH]c1=O)C2
InChIInChI=1S/C20H32N6O4/c1-13(2)4-3-5-18(28)26-9-14-8-25(10-15(26)12-30-11-14)17(27)7-6-16-19(29)22-20(21)24-23-16/h13-15H,3-12H2,1-2H3,(H3,21,22,24,29)/t14-,15-/m0/s1
InChIKeyIVZLUFNVTFNDLD-GJZGRUSLSA-N
XLogP0.19
TPSA134.51 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.51
LogP ≤ 50.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 3-amino-6-[3-[(1S,5S)-9-(5-methylhexanoyl)-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]-3-oxopropyl]-4H-1,2,4-triazin-5-one with MolForge

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Related Compounds

4-[(1S,5S)-9-pentanoyl-3-oxa-7,9-diazabicyclo[3.3.2]decane-7-carbonyl]benzenesulfonamide
CID 165418049
1-(3,4-dihydroxypyrrolidin-1-yl)-5-methylhexan-1-one
CID 130410946
4-[5-(4-fluorophenyl)tetrazol-2-yl]-1-[(1S,5R)-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]butan-1-one
CID 157019997
[(1S,5S)-7-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-9-yl]-[5-(2-methylpropyl)-1H-pyrazol-3-yl]methanone
CID 135104131
3-(3,4-dimethoxyphenyl)-1-[(1S,5R)-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]propan-1-one;formic acid
CID 154916339
4-[(1S,5R)-9-(2-methylpropyl)-3-oxa-7,9-diazabicyclo[3.3.2]decane-7-carbonyl]-2H-phthalazin-1-one
CID 135097061
1-[(1S,5S)-7-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-9-yl]-2-pyridin-2-ylethanone
CID 135101767
5-methyl-1-[(1S,5R)-8-prop-2-enyl-3,8-diazabicyclo[3.2.1]octan-3-yl]hexan-1-one
CID 167108570
3-(2-fluorophenyl)-1-[(1S,5R)-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]propan-1-one;formic acid
CID 171321497
1-[(1S,5S)-7-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-9-yl]-2-[4-(tetrazol-1-yl)phenoxy]ethanone
CID 135110172
2-(3-methoxyphenoxy)-1-[(1S,5S)-7-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-9-yl]ethanone
CID 135114395
1-[(9aR)-8-methyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-2-yl]-5-methylhexan-1-one
CID 95128221

Frequently Asked Questions

What is the IUPAC name of 3-amino-6-[3-[(1S,5S)-9-(5-methylhexanoyl)-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]-3-oxopropyl]-4H-1,2,4-triazin-5-one?
The IUPAC name of 3-amino-6-[3-[(1S,5S)-9-(5-methylhexanoyl)-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]-3-oxopropyl]-4H-1,2,4-triazin-5-one (CID 165418797) is 3-amino-6-[3-[(1S,5S)-9-(5-methylhexanoyl)-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]-3-oxopropyl]-4H-1,2,4-triazin-5-one.
What is the SMILES notation for 3-amino-6-[3-[(1S,5S)-9-(5-methylhexanoyl)-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]-3-oxopropyl]-4H-1,2,4-triazin-5-one?
The canonical SMILES for 3-amino-6-[3-[(1S,5S)-9-(5-methylhexanoyl)-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]-3-oxopropyl]-4H-1,2,4-triazin-5-one is CC(C)CCCC(=O)N1C[C@H]2COC[C@@H]1CN(C(=O)CCc1nnc(N)[nH]c1=O)C2.
What is the InChIKey of 3-amino-6-[3-[(1S,5S)-9-(5-methylhexanoyl)-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]-3-oxopropyl]-4H-1,2,4-triazin-5-one?
The InChIKey is IVZLUFNVTFNDLD-GJZGRUSLSA-N. The full InChI is InChI=1S/C20H32N6O4/c1-13(2)4-3-5-18(28)26-9-14-8-25(10-15(26)12-30-11-14)17(27)7-6-16-19(29)22-20(21)24-23-16/h13-15H,3-12H2,1-2H3,(H3,21,22,24,29)/t14-,15-/m0/s1.
What are the key properties of 3-amino-6-[3-[(1S,5S)-9-(5-methylhexanoyl)-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]-3-oxopropyl]-4H-1,2,4-triazin-5-one?
3-amino-6-[3-[(1S,5S)-9-(5-methylhexanoyl)-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]-3-oxopropyl]-4H-1,2,4-triazin-5-one has a molecular weight of 420.51 g/mol, XLogP of 0.19, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-6-[3-[(1S,5S)-9-(5-methylhexanoyl)-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]-3-oxopropyl]-4H-1,2,4-triazin-5-one is sourced from PubChem (CID 165418797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).