3-[[[(1S)-2,3-dihydro-1H-inden-1-yl]-methylamino]methyl]-N-methyl-4-oxophthalazine-1-carboxamide

C21H22N4O2 — CID 30598182

IUPAC3-[[[(1S)-2,3-dihydro-1H-inden-1-yl]-methylamino]methyl]-N-methyl-4-oxophthalazine-1-carboxamide
SMILESCNC(=O)c1nn(CN(C)[C@H]2CCc3ccccc32)c(=O)c2ccccc12
InChIInChI=1S/C21H22N4O2/c1-22-20(26)19-16-9-5-6-10-17(16)21(27)25(23-19)13-24(2)18-12-11-14-7-3-4-8-15(14)18/h3-10,18H,11-13H2,1-2H3,(H,22,26)/t18-/m0/s1
InChIKeyPYHDLCBXMDMOKQ-SFHVURJKSA-N
MW362.43 g/mol
LogP2.33
Rot. Bonds4

About 3-[[[(1S)-2,3-dihydro-1H-inden-1-yl]-methylamino]methyl]-N-methyl-4-oxophthalazine-1-carboxamide

3-[[[(1S)-2,3-dihydro-1H-inden-1-yl]-methylamino]methyl]-N-methyl-4-oxophthalazine-1-carboxamide (PubChem CID 30598182) has the molecular formula C21H22N4O2 and a molecular weight of 362.43 g/mol. Its IUPAC name is 3-[[[(1S)-2,3-dihydro-1H-inden-1-yl]-methylamino]methyl]-N-methyl-4-oxophthalazine-1-carboxamide.

Molecular Properties

Compound Name3-[[[(1S)-2,3-dihydro-1H-inden-1-yl]-methylamino]methyl]-N-methyl-4-oxophthalazine-1-carboxamide
PubChem CID30598182
Molecular FormulaC21H22N4O2
Molecular Weight362.43 g/mol
Exact Mass362.17
IUPAC Name3-[[[(1S)-2,3-dihydro-1H-inden-1-yl]-methylamino]methyl]-N-methyl-4-oxophthalazine-1-carboxamide
SMILESCNC(=O)c1nn(CN(C)[C@H]2CCc3ccccc32)c(=O)c2ccccc12
InChIInChI=1S/C21H22N4O2/c1-22-20(26)19-16-9-5-6-10-17(16)21(27)25(23-19)13-24(2)18-12-11-14-7-3-4-8-15(14)18/h3-10,18H,11-13H2,1-2H3,(H,22,26)/t18-/m0/s1
InChIKeyPYHDLCBXMDMOKQ-SFHVURJKSA-N
XLogP2.33
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.43
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[[(1S)-2,3-dihydro-1H-inden-1-yl]-methylamino]methyl]phthalazin-1-one
CID 36503075
3-ethyl-N-methyl-4-oxo-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]phthalazine-1-carboxamide
CID 41139254
3-[[(2,4-dimethylphenyl)methyl-methylamino]methyl]-N-methyl-4-oxophthalazine-1-carboxamide
CID 17458159
3-(2-hydroxy-2-phenylethyl)-N-methyl-4-oxophthalazine-1-carboxamide
CID 42942523
3-benzyl-4-oxo-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]phthalazine-1-carboxamide
CID 2472792
2-[[2,3-dihydro-1H-inden-1-yl(methyl)amino]methyl]-4-(2-methylphenyl)-1-sulfanylidene-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 24650852
3-methyl-4-oxo-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]phthalazine-1-carboxamide
CID 2677362
2-[2,3-dihydro-1H-inden-1-yl(methyl)amino]-N-(methylcarbamoyl)acetamide
CID 47147183
3-[[(2S)-2-ethylmorpholin-4-yl]methyl]-N-methyl-4-oxophthalazine-1-carboxamide
CID 34895099
N-[(1S)-2,3-dihydro-1H-inden-1-yl]-3-ethyl-6,7-dimethoxy-4-oxophthalazine-1-carboxamide
CID 140606612
N-cyclopropyl-N-[4-[[2,3-dihydro-1H-inden-1-yl(methyl)amino]methyl]-5-sulfanylidene-1,3,4-thiadiazol-2-yl]propanamide
CID 24650892
4-oxo-3-[2-oxo-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl]phthalazine-1-carboxylate
CID 2390539

Frequently Asked Questions

What is the IUPAC name of 3-[[[(1S)-2,3-dihydro-1H-inden-1-yl]-methylamino]methyl]-N-methyl-4-oxophthalazine-1-carboxamide?
The IUPAC name of 3-[[[(1S)-2,3-dihydro-1H-inden-1-yl]-methylamino]methyl]-N-methyl-4-oxophthalazine-1-carboxamide (CID 30598182) is 3-[[[(1S)-2,3-dihydro-1H-inden-1-yl]-methylamino]methyl]-N-methyl-4-oxophthalazine-1-carboxamide.
What is the SMILES notation for 3-[[[(1S)-2,3-dihydro-1H-inden-1-yl]-methylamino]methyl]-N-methyl-4-oxophthalazine-1-carboxamide?
The canonical SMILES for 3-[[[(1S)-2,3-dihydro-1H-inden-1-yl]-methylamino]methyl]-N-methyl-4-oxophthalazine-1-carboxamide is CNC(=O)c1nn(CN(C)[C@H]2CCc3ccccc32)c(=O)c2ccccc12.
What is the InChIKey of 3-[[[(1S)-2,3-dihydro-1H-inden-1-yl]-methylamino]methyl]-N-methyl-4-oxophthalazine-1-carboxamide?
The InChIKey is PYHDLCBXMDMOKQ-SFHVURJKSA-N. The full InChI is InChI=1S/C21H22N4O2/c1-22-20(26)19-16-9-5-6-10-17(16)21(27)25(23-19)13-24(2)18-12-11-14-7-3-4-8-15(14)18/h3-10,18H,11-13H2,1-2H3,(H,22,26)/t18-/m0/s1.
What are the key properties of 3-[[[(1S)-2,3-dihydro-1H-inden-1-yl]-methylamino]methyl]-N-methyl-4-oxophthalazine-1-carboxamide?
3-[[[(1S)-2,3-dihydro-1H-inden-1-yl]-methylamino]methyl]-N-methyl-4-oxophthalazine-1-carboxamide has a molecular weight of 362.43 g/mol, XLogP of 2.33, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[(1S)-2,3-dihydro-1H-inden-1-yl]-methylamino]methyl]-N-methyl-4-oxophthalazine-1-carboxamide is sourced from PubChem (CID 30598182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).