3-[2-[[(1R,2S,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl]-4-oxophthalazine-1-carboxylate

C19H22N3O4- — CID 2399947

IUPAC3-[2-[[(1R,2S,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl]-4-oxophthalazine-1-carboxylate
SMILESC[C@H]1[C@@H](C)CCC[C@H]1NC(=O)Cn1nc(C(=O)[O-])c2ccccc2c1=O
InChIInChI=1S/C19H23N3O4/c1-11-6-5-9-15(12(11)2)20-16(23)10-22-18(24)14-8-4-3-7-13(14)17(21-22)19(25)26/h3-4,7-8,11-12,15H,5-6,9-10H2,1-2H3,(H,20,23)(H,25,26)/p-1/t11-,12-,15+/m0/s1
InChIKeyZVXJUBFQJMTOFF-SLEUVZQESA-M
MW356.40 g/mol
LogP0.70
Rot. Bonds4

About 3-[2-[[(1R,2S,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl]-4-oxophthalazine-1-carboxylate

3-[2-[[(1R,2S,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl]-4-oxophthalazine-1-carboxylate (PubChem CID 2399947) has the molecular formula C19H22N3O4- and a molecular weight of 356.40 g/mol. Its IUPAC name is 3-[2-[[(1R,2S,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl]-4-oxophthalazine-1-carboxylate.

Molecular Properties

Compound Name3-[2-[[(1R,2S,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl]-4-oxophthalazine-1-carboxylate
PubChem CID2399947
Molecular FormulaC19H22N3O4-
Molecular Weight356.40 g/mol
Exact Mass356.16
IUPAC Name3-[2-[[(1R,2S,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl]-4-oxophthalazine-1-carboxylate
SMILESC[C@H]1[C@@H](C)CCC[C@H]1NC(=O)Cn1nc(C(=O)[O-])c2ccccc2c1=O
InChIInChI=1S/C19H23N3O4/c1-11-6-5-9-15(12(11)2)20-16(23)10-22-18(24)14-8-4-3-7-13(14)17(21-22)19(25)26/h3-4,7-8,11-12,15H,5-6,9-10H2,1-2H3,(H,20,23)(H,25,26)/p-1/t11-,12-,15+/m0/s1
InChIKeyZVXJUBFQJMTOFF-SLEUVZQESA-M
XLogP0.70
TPSA104.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.40
LogP ≤ 50.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-[2-[[(1R,2S,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl]-4-oxophthalazine-1-carboxylate with MolForge

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Related Compounds

3-[2-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl]-4-oxophthalazine-1-carboxylate
CID 7041520
3-[2-[[(1S,2R)-2-methylcyclohexyl]amino]-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid
CID 2365892
[2-[[(1R,2S,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 3-ethyl-4-oxophthalazine-1-carboxylate
CID 11889434
N-[(1R,2R)-2-methylcyclohexyl]-2-(4-methyl-1-oxophthalazin-2-yl)acetamide
CID 857351
3-benzyl-N-(2,3-dimethylcyclohexyl)-4-oxophthalazine-1-carboxamide
CID 46539807
N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-2-(4-oxoquinazolin-3-yl)acetamide
CID 11918031
N-[(1S,2S,3R)-2,3-dimethylcyclohexyl]-2-(9-oxoacridin-10-yl)acetamide
CID 98750987
3-[2-(dicyclohexylamino)-2-oxoethyl]-4-oxophthalazine-1-carboxylate
CID 2394131
N-(2,3-dimethylcyclohexyl)-2-(4-oxo-5H-pyridazino[4,5-b]indol-3-yl)acetamide
CID 135833519
N-(2,3-dimethylcyclohexyl)-2-(1-oxopyrrolo[1,2-d][1,2,4]triazin-2-yl)acetamide
CID 22514376
N-(2,3-dimethylcyclohexyl)-3-(4-oxo-1,2,3-benzotriazin-3-yl)propanamide
CID 23988000
N-(2,3-dimethylcyclohexyl)-2-(1-methyl-2,4-dioxoquinazolin-3-yl)acetamide
CID 4101198

Frequently Asked Questions

What is the IUPAC name of 3-[2-[[(1R,2S,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl]-4-oxophthalazine-1-carboxylate?
The IUPAC name of 3-[2-[[(1R,2S,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl]-4-oxophthalazine-1-carboxylate (CID 2399947) is 3-[2-[[(1R,2S,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl]-4-oxophthalazine-1-carboxylate.
What is the SMILES notation for 3-[2-[[(1R,2S,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl]-4-oxophthalazine-1-carboxylate?
The canonical SMILES for 3-[2-[[(1R,2S,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl]-4-oxophthalazine-1-carboxylate is C[C@H]1[C@@H](C)CCC[C@H]1NC(=O)Cn1nc(C(=O)[O-])c2ccccc2c1=O.
What is the InChIKey of 3-[2-[[(1R,2S,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl]-4-oxophthalazine-1-carboxylate?
The InChIKey is ZVXJUBFQJMTOFF-SLEUVZQESA-M. The full InChI is InChI=1S/C19H23N3O4/c1-11-6-5-9-15(12(11)2)20-16(23)10-22-18(24)14-8-4-3-7-13(14)17(21-22)19(25)26/h3-4,7-8,11-12,15H,5-6,9-10H2,1-2H3,(H,20,23)(H,25,26)/p-1/t11-,12-,15+/m0/s1.
What are the key properties of 3-[2-[[(1R,2S,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl]-4-oxophthalazine-1-carboxylate?
3-[2-[[(1R,2S,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl]-4-oxophthalazine-1-carboxylate has a molecular weight of 356.40 g/mol, XLogP of 0.70, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[[(1R,2S,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl]-4-oxophthalazine-1-carboxylate is sourced from PubChem (CID 2399947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).