[(2R)-1-(cycloheptylamino)-1-oxopropan-2-yl] 3-butyl-4-oxophthalazine-1-carboxylate

C23H31N3O4 — CID 8731528

IUPAC[(2R)-1-(cycloheptylamino)-1-oxopropan-2-yl] 3-butyl-4-oxophthalazine-1-carboxylate
SMILESCCCCn1nc(C(=O)O[C@H](C)C(=O)NC2CCCCCC2)c2ccccc2c1=O
InChIInChI=1S/C23H31N3O4/c1-3-4-15-26-22(28)19-14-10-9-13-18(19)20(25-26)23(29)30-16(2)21(27)24-17-11-7-5-6-8-12-17/h9-10,13-14,16-17H,3-8,11-12,15H2,1-2H3,(H,24,27)/t16-/m1/s1
InChIKeySBCCZSCAMJLNCK-MRXNPFEDSA-N
MW413.52 g/mol
LogP3.58
Rot. Bonds7

About [(2R)-1-(cycloheptylamino)-1-oxopropan-2-yl] 3-butyl-4-oxophthalazine-1-carboxylate

[(2R)-1-(cycloheptylamino)-1-oxopropan-2-yl] 3-butyl-4-oxophthalazine-1-carboxylate (PubChem CID 8731528) has the molecular formula C23H31N3O4 and a molecular weight of 413.52 g/mol. Its IUPAC name is [(2R)-1-(cycloheptylamino)-1-oxopropan-2-yl] 3-butyl-4-oxophthalazine-1-carboxylate.

Molecular Properties

Compound Name[(2R)-1-(cycloheptylamino)-1-oxopropan-2-yl] 3-butyl-4-oxophthalazine-1-carboxylate
PubChem CID8731528
Molecular FormulaC23H31N3O4
Molecular Weight413.52 g/mol
Exact Mass413.23
IUPAC Name[(2R)-1-(cycloheptylamino)-1-oxopropan-2-yl] 3-butyl-4-oxophthalazine-1-carboxylate
SMILESCCCCn1nc(C(=O)O[C@H](C)C(=O)NC2CCCCCC2)c2ccccc2c1=O
InChIInChI=1S/C23H31N3O4/c1-3-4-15-26-22(28)19-14-10-9-13-18(19)20(25-26)23(29)30-16(2)21(27)24-17-11-7-5-6-8-12-17/h9-10,13-14,16-17H,3-8,11-12,15H2,1-2H3,(H,24,27)/t16-/m1/s1
InChIKeySBCCZSCAMJLNCK-MRXNPFEDSA-N
XLogP3.58
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.52
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [(2R)-1-(cycloheptylamino)-1-oxopropan-2-yl] 3-butyl-4-oxophthalazine-1-carboxylate with MolForge

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Related Compounds

[(2R)-1-(cyclopropylamino)-1-oxopropan-2-yl] 3-hexyl-4-oxophthalazine-1-carboxylate
CID 7169521
[(2S)-1-(cyclopentylamino)-1-oxopropan-2-yl] 3-benzyl-4-oxophthalazine-1-carboxylate
CID 7276880
[2-(cyclooctylamino)-2-oxoethyl] 4-oxo-3-pentylphthalazine-1-carboxylate
CID 55325185
[1-(carbamoylamino)-1-oxopropan-2-yl] 4-oxo-3-pentylphthalazine-1-carboxylate
CID 4535670
[(2R)-1-anilino-1-oxopropan-2-yl] 4-oxo-3-pentylphthalazine-1-carboxylate
CID 2640040
[(2S)-1-[[(1S,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 3-ethyl-4-oxophthalazine-1-carboxylate
CID 40829564
[(2R)-1-(4-methoxyanilino)-1-oxopropan-2-yl] 3-butyl-4-oxophthalazine-1-carboxylate
CID 8731514
[2-(cyclopentylcarbamoylamino)-2-oxoethyl] 3-hexyl-4-oxophthalazine-1-carboxylate
CID 4666378
[1-(4-methoxyanilino)-1-oxopropan-2-yl] 4-oxo-3-pentylphthalazine-1-carboxylate
CID 55420010
[1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 4-oxo-3-pentylphthalazine-1-carboxylate
CID 55420062
[1-(2-methoxyanilino)-1-oxopropan-2-yl] 4-oxo-3-pentylphthalazine-1-carboxylate
CID 6915497
[1-oxo-1-(2-phenylanilino)propan-2-yl] 4-oxo-3-pentylphthalazine-1-carboxylate
CID 55325324

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(cycloheptylamino)-1-oxopropan-2-yl] 3-butyl-4-oxophthalazine-1-carboxylate?
The IUPAC name of [(2R)-1-(cycloheptylamino)-1-oxopropan-2-yl] 3-butyl-4-oxophthalazine-1-carboxylate (CID 8731528) is [(2R)-1-(cycloheptylamino)-1-oxopropan-2-yl] 3-butyl-4-oxophthalazine-1-carboxylate.
What is the SMILES notation for [(2R)-1-(cycloheptylamino)-1-oxopropan-2-yl] 3-butyl-4-oxophthalazine-1-carboxylate?
The canonical SMILES for [(2R)-1-(cycloheptylamino)-1-oxopropan-2-yl] 3-butyl-4-oxophthalazine-1-carboxylate is CCCCn1nc(C(=O)O[C@H](C)C(=O)NC2CCCCCC2)c2ccccc2c1=O.
What is the InChIKey of [(2R)-1-(cycloheptylamino)-1-oxopropan-2-yl] 3-butyl-4-oxophthalazine-1-carboxylate?
The InChIKey is SBCCZSCAMJLNCK-MRXNPFEDSA-N. The full InChI is InChI=1S/C23H31N3O4/c1-3-4-15-26-22(28)19-14-10-9-13-18(19)20(25-26)23(29)30-16(2)21(27)24-17-11-7-5-6-8-12-17/h9-10,13-14,16-17H,3-8,11-12,15H2,1-2H3,(H,24,27)/t16-/m1/s1.
What are the key properties of [(2R)-1-(cycloheptylamino)-1-oxopropan-2-yl] 3-butyl-4-oxophthalazine-1-carboxylate?
[(2R)-1-(cycloheptylamino)-1-oxopropan-2-yl] 3-butyl-4-oxophthalazine-1-carboxylate has a molecular weight of 413.52 g/mol, XLogP of 3.58, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(cycloheptylamino)-1-oxopropan-2-yl] 3-butyl-4-oxophthalazine-1-carboxylate is sourced from PubChem (CID 8731528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).