(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

C19H22N4O4 — CID 129466924

IUPAC(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
SMILESO=C(O)[C@@H]1C[C@H]2CCCC[C@H]2N1C(=O)CCn1nnc2ccccc2c1=O
InChIInChI=1S/C19H22N4O4/c24-17(23-15-8-4-1-5-12(15)11-16(23)19(26)27)9-10-22-18(25)13-6-2-3-7-14(13)20-21-22/h2-3,6-7,12,15-16H,1,4-5,8-11H2,(H,26,27)/t12-,15-,16+/m1/s1
InChIKeyHHRIMAWNMMYYBC-WQVCFCJDSA-N
MW370.41 g/mol
LogP1.43
Rot. Bonds4

About (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

(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 (PubChem CID 129466924) has the molecular formula C19H22N4O4 and a molecular weight of 370.41 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID129466924
Molecular FormulaC19H22N4O4
Molecular Weight370.41 g/mol
Exact Mass370.16
IUPAC Name(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
SMILESO=C(O)[C@@H]1C[C@H]2CCCC[C@H]2N1C(=O)CCn1nnc2ccccc2c1=O
InChIInChI=1S/C19H22N4O4/c24-17(23-15-8-4-1-5-12(15)11-16(23)19(26)27)9-10-22-18(25)13-6-2-3-7-14(13)20-21-22/h2-3,6-7,12,15-16H,1,4-5,8-11H2,(H,26,27)/t12-,15-,16+/m1/s1
InChIKeyHHRIMAWNMMYYBC-WQVCFCJDSA-N
XLogP1.43
TPSA105.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.41
LogP ≤ 51.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (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 with MolForge

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Related Compounds

(2S,3aR,7aS)-1-[2-(benzotriazol-1-yl)acetyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 125147819
3-[3-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-3-oxopropyl]-1,2,3-benzotriazin-4-one;hydrochloride
CID 120656482
3-[2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl]-1,2,3-benzotriazin-4-one
CID 9489671
3-[3-oxo-3-[4-(piperidine-1-carbonyl)piperazin-1-yl]propyl]-1,2,3-benzotriazin-4-one
CID 46531598
(2S,3aS,7aR)-1-[3-(2-oxo-1,3-benzoxazol-3-yl)propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 125151647
N-cyclohexyl-N-methyl-3-(4-oxo-1,2,3-benzotriazin-3-yl)propanamide
CID 34248936
3-[3-[3-(methylamino)piperidin-1-yl]-3-oxopropyl]-1,2,3-benzotriazin-4-one
CID 119488410
3-[3-(4-methyl-2-phenylpiperazin-1-yl)-3-oxopropyl]-1,2,3-benzotriazin-4-one
CID 46458637
3-[3-[4-[hydroxy(phenyl)methyl]piperidin-1-yl]-3-oxopropyl]-1,2,3-benzotriazin-4-one
CID 46408551
3-[3-(4-benzylsulfonylpiperazin-1-yl)-3-oxopropyl]-1,2,3-benzotriazin-4-one
CID 32649128
3-[3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-oxopropyl]-1,2,3-benzotriazin-4-one
CID 35815227
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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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 (CID 129466924) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is O=C(O)[C@@H]1C[C@H]2CCCC[C@H]2N1C(=O)CCn1nnc2ccccc2c1=O.
What is the InChIKey of (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?
The InChIKey is HHRIMAWNMMYYBC-WQVCFCJDSA-N. The full InChI is InChI=1S/C19H22N4O4/c24-17(23-15-8-4-1-5-12(15)11-16(23)19(26)27)9-10-22-18(25)13-6-2-3-7-14(13)20-21-22/h2-3,6-7,12,15-16H,1,4-5,8-11H2,(H,26,27)/t12-,15-,16+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 370.41 g/mol, XLogP of 1.43, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 129466924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).