N-[(1S,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-3-(4-oxo-1,2,3-benzotriazin-3-yl)propanamide

C18H23N5O2 — CID 100839185

IUPACN-[(1S,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-3-(4-oxo-1,2,3-benzotriazin-3-yl)propanamide
SMILESO=C(CCn1nnc2ccccc2c1=O)N[C@H]1CCN2CCCC[C@@H]12
InChIInChI=1S/C18H23N5O2/c24-17(19-15-8-11-22-10-4-3-7-16(15)22)9-12-23-18(25)13-5-1-2-6-14(13)20-21-23/h1-2,5-6,15-16H,3-4,7-12H2,(H,19,24)/t15-,16-/m0/s1
InChIKeyXDQBIOXGTPEDHZ-HOTGVXAUSA-N
MW341.41 g/mol
LogP0.92
Rot. Bonds4

About N-[(1S,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-3-(4-oxo-1,2,3-benzotriazin-3-yl)propanamide

N-[(1S,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-3-(4-oxo-1,2,3-benzotriazin-3-yl)propanamide (PubChem CID 100839185) has the molecular formula C18H23N5O2 and a molecular weight of 341.41 g/mol. Its IUPAC name is N-[(1S,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-3-(4-oxo-1,2,3-benzotriazin-3-yl)propanamide.

Molecular Properties

Compound NameN-[(1S,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-3-(4-oxo-1,2,3-benzotriazin-3-yl)propanamide
PubChem CID100839185
Molecular FormulaC18H23N5O2
Molecular Weight341.41 g/mol
Exact Mass341.19
IUPAC NameN-[(1S,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-3-(4-oxo-1,2,3-benzotriazin-3-yl)propanamide
SMILESO=C(CCn1nnc2ccccc2c1=O)N[C@H]1CCN2CCCC[C@@H]12
InChIInChI=1S/C18H23N5O2/c24-17(19-15-8-11-22-10-4-3-7-16(15)22)9-12-23-18(25)13-5-1-2-6-14(13)20-21-23/h1-2,5-6,15-16H,3-4,7-12H2,(H,19,24)/t15-,16-/m0/s1
InChIKeyXDQBIOXGTPEDHZ-HOTGVXAUSA-N
XLogP0.92
TPSA80.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.41
LogP ≤ 50.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[(1S,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-3-(4-oxo-1,2,3-benzotriazin-3-yl)propanamide with MolForge

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Related Compounds

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N-(1-benzylpiperidin-4-yl)-3-(4-oxo-1,2,3-benzotriazin-3-yl)propanamide
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N-[1-(furan-3-carbonyl)piperidin-4-yl]-3-(4-oxo-1,2,3-benzotriazin-3-yl)propanamide
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3-(4-oxo-1,2,3-benzotriazin-3-yl)-N-[(1-propan-2-ylpiperidin-3-yl)methyl]propanamide
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N-[1-[(3-methoxyphenyl)methyl]piperidin-4-yl]-3-(4-oxo-1,2,3-benzotriazin-3-yl)propanamide
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N-cyclohexyl-N-methyl-3-(4-oxo-1,2,3-benzotriazin-3-yl)propanamide
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3-[3-oxo-3-[4-(piperidine-1-carbonyl)piperazin-1-yl]propyl]-1,2,3-benzotriazin-4-one
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3-[3-[3-(methylamino)piperidin-1-yl]-3-oxopropyl]-1,2,3-benzotriazin-4-one
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(2S,3aR,7aR)-1-[3-(4-oxo-1,2,3-benzotriazin-3-yl)propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
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Frequently Asked Questions

What is the IUPAC name of N-[(1S,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-3-(4-oxo-1,2,3-benzotriazin-3-yl)propanamide?
The IUPAC name of N-[(1S,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-3-(4-oxo-1,2,3-benzotriazin-3-yl)propanamide (CID 100839185) is N-[(1S,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-3-(4-oxo-1,2,3-benzotriazin-3-yl)propanamide.
What is the SMILES notation for N-[(1S,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-3-(4-oxo-1,2,3-benzotriazin-3-yl)propanamide?
The canonical SMILES for N-[(1S,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-3-(4-oxo-1,2,3-benzotriazin-3-yl)propanamide is O=C(CCn1nnc2ccccc2c1=O)N[C@H]1CCN2CCCC[C@@H]12.
What is the InChIKey of N-[(1S,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-3-(4-oxo-1,2,3-benzotriazin-3-yl)propanamide?
The InChIKey is XDQBIOXGTPEDHZ-HOTGVXAUSA-N. The full InChI is InChI=1S/C18H23N5O2/c24-17(19-15-8-11-22-10-4-3-7-16(15)22)9-12-23-18(25)13-5-1-2-6-14(13)20-21-23/h1-2,5-6,15-16H,3-4,7-12H2,(H,19,24)/t15-,16-/m0/s1.
What are the key properties of N-[(1S,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-3-(4-oxo-1,2,3-benzotriazin-3-yl)propanamide?
N-[(1S,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-3-(4-oxo-1,2,3-benzotriazin-3-yl)propanamide has a molecular weight of 341.41 g/mol, XLogP of 0.92, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-3-(4-oxo-1,2,3-benzotriazin-3-yl)propanamide is sourced from PubChem (CID 100839185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).