[1-[(2-methylcyclohexyl)amino]-1-oxopropan-2-yl] 3-methyl-4-oxophthalazine-1-carboxylate

C20H25N3O4 — CID 24979969

IUPAC[1-[(2-methylcyclohexyl)amino]-1-oxopropan-2-yl] 3-methyl-4-oxophthalazine-1-carboxylate
SMILESCC(OC(=O)c1nn(C)c(=O)c2ccccc12)C(=O)NC1CCCCC1C
InChIInChI=1S/C20H25N3O4/c1-12-8-4-7-11-16(12)21-18(24)13(2)27-20(26)17-14-9-5-6-10-15(14)19(25)23(3)22-17/h5-6,9-10,12-13,16H,4,7-8,11H2,1-3H3,(H,21,24)
InChIKeyBPKWXPILWZNTSW-UHFFFAOYSA-N
MW371.44 g/mol
LogP2.17
Rot. Bonds4

About [1-[(2-methylcyclohexyl)amino]-1-oxopropan-2-yl] 3-methyl-4-oxophthalazine-1-carboxylate

[1-[(2-methylcyclohexyl)amino]-1-oxopropan-2-yl] 3-methyl-4-oxophthalazine-1-carboxylate (PubChem CID 24979969) has the molecular formula C20H25N3O4 and a molecular weight of 371.44 g/mol. Its IUPAC name is [1-[(2-methylcyclohexyl)amino]-1-oxopropan-2-yl] 3-methyl-4-oxophthalazine-1-carboxylate.

Molecular Properties

Compound Name[1-[(2-methylcyclohexyl)amino]-1-oxopropan-2-yl] 3-methyl-4-oxophthalazine-1-carboxylate
PubChem CID24979969
Molecular FormulaC20H25N3O4
Molecular Weight371.44 g/mol
Exact Mass371.18
IUPAC Name[1-[(2-methylcyclohexyl)amino]-1-oxopropan-2-yl] 3-methyl-4-oxophthalazine-1-carboxylate
SMILESCC(OC(=O)c1nn(C)c(=O)c2ccccc12)C(=O)NC1CCCCC1C
InChIInChI=1S/C20H25N3O4/c1-12-8-4-7-11-16(12)21-18(24)13(2)27-20(26)17-14-9-5-6-10-15(14)19(25)23(3)22-17/h5-6,9-10,12-13,16H,4,7-8,11H2,1-3H3,(H,21,24)
InChIKeyBPKWXPILWZNTSW-UHFFFAOYSA-N
XLogP2.17
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.44
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [1-[(2-methylcyclohexyl)amino]-1-oxopropan-2-yl] 3-methyl-4-oxophthalazine-1-carboxylate with MolForge

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Related Compounds

[2-(4-Methylpiperidin-1-yl)-2-oxoethyl] 3-methyl-4-oxophthalazine-1-carboxylate
CID 2699053
[2-(2,6-Dimethylpiperidin-1-yl)-2-oxoethyl] 3-methyl-4-oxophthalazine-1-carboxylate
CID 3933621
[2-(cyclohexylamino)-2-oxoethyl] 4-oxo-3H-phthalazine-1-carboxylate
CID 7530763
3-methyl-4-oxo-N-(tetrahydro-2-furanylmethyl)-3,4-dihydro-1-phthalazinecarboxamide
CID 2957695
3-Ethyl-4-oxo-1-phthalazinecarboxylic acid [2-[2-(2,4-dioxo-3-thiazolidinyl)ethylamino]-2-oxoethyl] ester
CID 2089613
[2-(4-Fluorophenyl)-2-oxoethyl] 3-ethyl-4-oxophthalazine-1-carboxylate
CID 2106991
[2-(4-Ethylphenyl)-2-oxoethyl] 3-methyl-4-oxophthalazine-1-carboxylate
CID 2387379
[2-Oxo-2-(propan-2-ylamino)ethyl] 3-ethyl-4-oxophthalazine-1-carboxylate
CID 2399215
[2-(azepan-1-yl)-2-oxoethyl] 4-oxo-3H-phthalazine-1-carboxylate
CID 2429887
[2-(2,5-Dimethylphenyl)-2-oxoethyl] 3-methyl-4-oxophthalazine-1-carboxylate
CID 2643682
[2-Oxo-2-(2,4,5-trimethylphenyl)ethyl] 3-methyl-4-oxophthalazine-1-carboxylate
CID 2704448
4-Oxo-3-[2-oxo-2-(1-phenylethylamino)ethyl]phthalazine-1-carboxylic acid
CID 2998102

Frequently Asked Questions

What is the IUPAC name of [1-[(2-methylcyclohexyl)amino]-1-oxopropan-2-yl] 3-methyl-4-oxophthalazine-1-carboxylate?
The IUPAC name of [1-[(2-methylcyclohexyl)amino]-1-oxopropan-2-yl] 3-methyl-4-oxophthalazine-1-carboxylate (CID 24979969) is [1-[(2-methylcyclohexyl)amino]-1-oxopropan-2-yl] 3-methyl-4-oxophthalazine-1-carboxylate.
What is the SMILES notation for [1-[(2-methylcyclohexyl)amino]-1-oxopropan-2-yl] 3-methyl-4-oxophthalazine-1-carboxylate?
The canonical SMILES for [1-[(2-methylcyclohexyl)amino]-1-oxopropan-2-yl] 3-methyl-4-oxophthalazine-1-carboxylate is CC(OC(=O)c1nn(C)c(=O)c2ccccc12)C(=O)NC1CCCCC1C.
What is the InChIKey of [1-[(2-methylcyclohexyl)amino]-1-oxopropan-2-yl] 3-methyl-4-oxophthalazine-1-carboxylate?
The InChIKey is BPKWXPILWZNTSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O4/c1-12-8-4-7-11-16(12)21-18(24)13(2)27-20(26)17-14-9-5-6-10-15(14)19(25)23(3)22-17/h5-6,9-10,12-13,16H,4,7-8,11H2,1-3H3,(H,21,24).
What are the key properties of [1-[(2-methylcyclohexyl)amino]-1-oxopropan-2-yl] 3-methyl-4-oxophthalazine-1-carboxylate?
[1-[(2-methylcyclohexyl)amino]-1-oxopropan-2-yl] 3-methyl-4-oxophthalazine-1-carboxylate has a molecular weight of 371.44 g/mol, XLogP of 2.17, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(2-methylcyclohexyl)amino]-1-oxopropan-2-yl] 3-methyl-4-oxophthalazine-1-carboxylate is sourced from PubChem (CID 24979969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).