3-[2-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-oxoethyl]-4-oxophthalazine-1-carboxamide

C20H24N4O3 — CID 9489790

IUPAC3-[2-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-oxoethyl]-4-oxophthalazine-1-carboxamide
SMILESNC(=O)c1nn(CC(=O)N2CC[C@@H]3CCCC[C@H]3C2)c(=O)c2ccccc12
InChIInChI=1S/C20H24N4O3/c21-19(26)18-15-7-3-4-8-16(15)20(27)24(22-18)12-17(25)23-10-9-13-5-1-2-6-14(13)11-23/h3-4,7-8,13-14H,1-2,5-6,9-12H2,(H2,21,26)/t13-,14-/m0/s1
InChIKeyZDPRRQZXUVTQDI-KBPBESRZSA-N
MW368.44 g/mol
LogP1.53
Rot. Bonds3

About 3-[2-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-oxoethyl]-4-oxophthalazine-1-carboxamide

3-[2-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-oxoethyl]-4-oxophthalazine-1-carboxamide (PubChem CID 9489790) has the molecular formula C20H24N4O3 and a molecular weight of 368.44 g/mol. Its IUPAC name is 3-[2-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-oxoethyl]-4-oxophthalazine-1-carboxamide.

Molecular Properties

Compound Name3-[2-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-oxoethyl]-4-oxophthalazine-1-carboxamide
PubChem CID9489790
Molecular FormulaC20H24N4O3
Molecular Weight368.44 g/mol
Exact Mass368.18
IUPAC Name3-[2-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-oxoethyl]-4-oxophthalazine-1-carboxamide
SMILESNC(=O)c1nn(CC(=O)N2CC[C@@H]3CCCC[C@H]3C2)c(=O)c2ccccc12
InChIInChI=1S/C20H24N4O3/c21-19(26)18-15-7-3-4-8-16(15)20(27)24(22-18)12-17(25)23-10-9-13-5-1-2-6-14(13)11-23/h3-4,7-8,13-14H,1-2,5-6,9-12H2,(H2,21,26)/t13-,14-/m0/s1
InChIKeyZDPRRQZXUVTQDI-KBPBESRZSA-N
XLogP1.53
TPSA98.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.44
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-[2-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-oxoethyl]-4-oxophthalazine-1-carboxamide with MolForge

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Related Compounds

4-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl]-2-(2-methylpropyl)phthalazin-1-one
CID 9294544
3-[2-(cycloheptylamino)-2-oxoethyl]-4-oxophthalazine-1-carboxamide
CID 4963609
4-oxo-3-(2-oxo-2-pyrrolidin-1-ylethyl)phthalazine-1-carboxylic acid
CID 2386911
4-oxo-3-(2-oxo-2-piperidin-1-ylethyl)phthalazine-1-carboxylic acid
CID 2363596
3-[2-[cyclohexyl(ethyl)amino]-2-oxoethyl]-4-oxophthalazine-1-carboxamide
CID 24632547
4-oxo-3-(2-oxo-2-pyrrolidin-1-ylethyl)phthalazine-1-carboxylate
CID 2386910
4-oxo-3-[2-oxo-2-[(2R)-2-(piperidine-1-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]ethyl]phthalazine-1-carboxamide
CID 41217382
1-[2-(4-methyl-1-oxophthalazin-2-yl)acetyl]piperidine-3-carboxamide
CID 51075869
2-[2-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-oxoethyl]isoindole-1,3-dione
CID 9017520
(2S)-4-[2-(4-carbamoyl-1-oxophthalazin-2-yl)acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 41022772
1-[2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-oxoethyl]quinolin-4-one
CID 95588154
3-[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid
CID 2347297

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-oxoethyl]-4-oxophthalazine-1-carboxamide?
The IUPAC name of 3-[2-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-oxoethyl]-4-oxophthalazine-1-carboxamide (CID 9489790) is 3-[2-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-oxoethyl]-4-oxophthalazine-1-carboxamide.
What is the SMILES notation for 3-[2-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-oxoethyl]-4-oxophthalazine-1-carboxamide?
The canonical SMILES for 3-[2-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-oxoethyl]-4-oxophthalazine-1-carboxamide is NC(=O)c1nn(CC(=O)N2CC[C@@H]3CCCC[C@H]3C2)c(=O)c2ccccc12.
What is the InChIKey of 3-[2-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-oxoethyl]-4-oxophthalazine-1-carboxamide?
The InChIKey is ZDPRRQZXUVTQDI-KBPBESRZSA-N. The full InChI is InChI=1S/C20H24N4O3/c21-19(26)18-15-7-3-4-8-16(15)20(27)24(22-18)12-17(25)23-10-9-13-5-1-2-6-14(13)11-23/h3-4,7-8,13-14H,1-2,5-6,9-12H2,(H2,21,26)/t13-,14-/m0/s1.
What are the key properties of 3-[2-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-oxoethyl]-4-oxophthalazine-1-carboxamide?
3-[2-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-oxoethyl]-4-oxophthalazine-1-carboxamide has a molecular weight of 368.44 g/mol, XLogP of 1.53, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-oxoethyl]-4-oxophthalazine-1-carboxamide is sourced from PubChem (CID 9489790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).