[1-(carbamoylamino)-1-oxopropan-2-yl] 3-(3-methylbutyl)-4-oxophthalazine-1-carboxylate

C18H22N4O5 — CID 2998997

IUPAC[1-(carbamoylamino)-1-oxopropan-2-yl] 3-(3-methylbutyl)-4-oxophthalazine-1-carboxylate
SMILESCC(C)CCn1nc(C(=O)OC(C)C(=O)NC(N)=O)c2ccccc2c1=O
InChIInChI=1S/C18H22N4O5/c1-10(2)8-9-22-16(24)13-7-5-4-6-12(13)14(21-22)17(25)27-11(3)15(23)20-18(19)26/h4-7,10-11H,8-9H2,1-3H3,(H3,19,20,23,26)
InChIKeyODPRCXBULYEWGM-UHFFFAOYSA-N
MW374.40 g/mol
LogP1.18
Rot. Bonds6

About [1-(carbamoylamino)-1-oxopropan-2-yl] 3-(3-methylbutyl)-4-oxophthalazine-1-carboxylate

[1-(carbamoylamino)-1-oxopropan-2-yl] 3-(3-methylbutyl)-4-oxophthalazine-1-carboxylate (PubChem CID 2998997) has the molecular formula C18H22N4O5 and a molecular weight of 374.40 g/mol. Its IUPAC name is [1-(carbamoylamino)-1-oxopropan-2-yl] 3-(3-methylbutyl)-4-oxophthalazine-1-carboxylate.

Molecular Properties

Compound Name[1-(carbamoylamino)-1-oxopropan-2-yl] 3-(3-methylbutyl)-4-oxophthalazine-1-carboxylate
PubChem CID2998997
Molecular FormulaC18H22N4O5
Molecular Weight374.40 g/mol
Exact Mass374.16
IUPAC Name[1-(carbamoylamino)-1-oxopropan-2-yl] 3-(3-methylbutyl)-4-oxophthalazine-1-carboxylate
SMILESCC(C)CCn1nc(C(=O)OC(C)C(=O)NC(N)=O)c2ccccc2c1=O
InChIInChI=1S/C18H22N4O5/c1-10(2)8-9-22-16(24)13-7-5-4-6-12(13)14(21-22)17(25)27-11(3)15(23)20-18(19)26/h4-7,10-11H,8-9H2,1-3H3,(H3,19,20,23,26)
InChIKeyODPRCXBULYEWGM-UHFFFAOYSA-N
XLogP1.18
TPSA133.38 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.40
LogP ≤ 51.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [1-(carbamoylamino)-1-oxopropan-2-yl] 3-(3-methylbutyl)-4-oxophthalazine-1-carboxylate?
The IUPAC name of [1-(carbamoylamino)-1-oxopropan-2-yl] 3-(3-methylbutyl)-4-oxophthalazine-1-carboxylate (CID 2998997) is [1-(carbamoylamino)-1-oxopropan-2-yl] 3-(3-methylbutyl)-4-oxophthalazine-1-carboxylate.
What is the SMILES notation for [1-(carbamoylamino)-1-oxopropan-2-yl] 3-(3-methylbutyl)-4-oxophthalazine-1-carboxylate?
The canonical SMILES for [1-(carbamoylamino)-1-oxopropan-2-yl] 3-(3-methylbutyl)-4-oxophthalazine-1-carboxylate is CC(C)CCn1nc(C(=O)OC(C)C(=O)NC(N)=O)c2ccccc2c1=O.
What is the InChIKey of [1-(carbamoylamino)-1-oxopropan-2-yl] 3-(3-methylbutyl)-4-oxophthalazine-1-carboxylate?
The InChIKey is ODPRCXBULYEWGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O5/c1-10(2)8-9-22-16(24)13-7-5-4-6-12(13)14(21-22)17(25)27-11(3)15(23)20-18(19)26/h4-7,10-11H,8-9H2,1-3H3,(H3,19,20,23,26).
What are the key properties of [1-(carbamoylamino)-1-oxopropan-2-yl] 3-(3-methylbutyl)-4-oxophthalazine-1-carboxylate?
[1-(carbamoylamino)-1-oxopropan-2-yl] 3-(3-methylbutyl)-4-oxophthalazine-1-carboxylate has a molecular weight of 374.40 g/mol, XLogP of 1.18, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(carbamoylamino)-1-oxopropan-2-yl] 3-(3-methylbutyl)-4-oxophthalazine-1-carboxylate is sourced from PubChem (CID 2998997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).