2-ethyl-4-[4-(5-isocyano-3-methoxy-2-pyridinyl)piperazine-1-carbonyl]phthalazin-1-one

C22H22N6O3 — CID 172510491

IUPAC2-ethyl-4-[4-(5-isocyano-3-methoxy-2-pyridinyl)piperazine-1-carbonyl]phthalazin-1-one
SMILES[C-]#[N+]c1cnc(N2CCN(C(=O)c3nn(CC)c(=O)c4ccccc34)CC2)c(OC)c1
InChIInChI=1S/C22H22N6O3/c1-4-28-21(29)17-8-6-5-7-16(17)19(25-28)22(30)27-11-9-26(10-12-27)20-18(31-3)13-15(23-2)14-24-20/h5-8,13-14H,4,9-12H2,1,3H3
InChIKeyRMOHNDBPKAQHMD-UHFFFAOYSA-N
MW418.46 g/mol
LogP2.33
Rot. Bonds4

About 2-ethyl-4-[4-(5-isocyano-3-methoxy-2-pyridinyl)piperazine-1-carbonyl]phthalazin-1-one

2-ethyl-4-[4-(5-isocyano-3-methoxy-2-pyridinyl)piperazine-1-carbonyl]phthalazin-1-one (PubChem CID 172510491) has the molecular formula C22H22N6O3 and a molecular weight of 418.46 g/mol. Its IUPAC name is 2-ethyl-4-[4-(5-isocyano-3-methoxy-2-pyridinyl)piperazine-1-carbonyl]phthalazin-1-one.

Molecular Properties

Compound Name2-ethyl-4-[4-(5-isocyano-3-methoxy-2-pyridinyl)piperazine-1-carbonyl]phthalazin-1-one
PubChem CID172510491
Molecular FormulaC22H22N6O3
Molecular Weight418.46 g/mol
Exact Mass418.18
IUPAC Name2-ethyl-4-[4-(5-isocyano-3-methoxy-2-pyridinyl)piperazine-1-carbonyl]phthalazin-1-one
SMILES[C-]#[N+]c1cnc(N2CCN(C(=O)c3nn(CC)c(=O)c4ccccc34)CC2)c(OC)c1
InChIInChI=1S/C22H22N6O3/c1-4-28-21(29)17-8-6-5-7-16(17)19(25-28)22(30)27-11-9-26(10-12-27)20-18(31-3)13-15(23-2)14-24-20/h5-8,13-14H,4,9-12H2,1,3H3
InChIKeyRMOHNDBPKAQHMD-UHFFFAOYSA-N
XLogP2.33
TPSA84.92 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.46
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Analyze 2-ethyl-4-[4-(5-isocyano-3-methoxy-2-pyridinyl)piperazine-1-carbonyl]phthalazin-1-one with MolForge

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Related Compounds

ethane;2-ethyl-4-[4-(3-methoxy-2-pyridinyl)piperazine-1-carbonyl]phthalazin-1-one
CID 171631020
2-ethyl-4-[4-(2-methoxyphenyl)piperazine-1-carbonyl]phthalazin-1-one
CID 26912236
6-[4-(3-ethyl-4-oxophthalazine-1-carbonyl)piperazin-1-yl]-5-fluoro-N-methylpyridine-3-carbonitrilium
CID 171631034
4-[4-(4,5-difluoro-2-methoxyphenyl)piperazine-1-carbonyl]-2-ethylphthalazin-1-one
CID 171630933
4-(azetidine-1-carbonyl)-2-ethylphthalazin-1-one
CID 26925219
4-[4-(3-methoxy-2-pyridinyl)piperazine-1-carbonyl]-2-methylphthalazin-1-one
CID 171630603
4-[4-[(1E,3E)-1,4-diamino-3-methoxybuta-1,3-dienyl]piperazine-1-carbonyl]-2-ethylphthalazin-1-one
CID 171630530
2-ethyl-4-(4-methoxypiperidine-1-carbonyl)phthalazin-1-one
CID 56810543
2-ethyl-4-[4-(4-methoxy-3-pyridinyl)piperazine-1-carbonyl]pyrido[3,4-d]pyridazin-1-one
CID 171630560
2-hexyl-4-(4-pyrimidin-2-ylpiperazine-1-carbonyl)phthalazin-1-one
CID 7928690
4-[4-(2,2-difluoroethyl)piperazine-1-carbonyl]-2-ethylphthalazin-1-one
CID 49071749
2-ethyl-4-[4-(4-nitrophenyl)piperazine-1-carbonyl]phthalazin-1-one
CID 7921160

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-4-[4-(5-isocyano-3-methoxy-2-pyridinyl)piperazine-1-carbonyl]phthalazin-1-one?
The IUPAC name of 2-ethyl-4-[4-(5-isocyano-3-methoxy-2-pyridinyl)piperazine-1-carbonyl]phthalazin-1-one (CID 172510491) is 2-ethyl-4-[4-(5-isocyano-3-methoxy-2-pyridinyl)piperazine-1-carbonyl]phthalazin-1-one.
What is the SMILES notation for 2-ethyl-4-[4-(5-isocyano-3-methoxy-2-pyridinyl)piperazine-1-carbonyl]phthalazin-1-one?
The canonical SMILES for 2-ethyl-4-[4-(5-isocyano-3-methoxy-2-pyridinyl)piperazine-1-carbonyl]phthalazin-1-one is [C-]#[N+]c1cnc(N2CCN(C(=O)c3nn(CC)c(=O)c4ccccc34)CC2)c(OC)c1.
What is the InChIKey of 2-ethyl-4-[4-(5-isocyano-3-methoxy-2-pyridinyl)piperazine-1-carbonyl]phthalazin-1-one?
The InChIKey is RMOHNDBPKAQHMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N6O3/c1-4-28-21(29)17-8-6-5-7-16(17)19(25-28)22(30)27-11-9-26(10-12-27)20-18(31-3)13-15(23-2)14-24-20/h5-8,13-14H,4,9-12H2,1,3H3.
What are the key properties of 2-ethyl-4-[4-(5-isocyano-3-methoxy-2-pyridinyl)piperazine-1-carbonyl]phthalazin-1-one?
2-ethyl-4-[4-(5-isocyano-3-methoxy-2-pyridinyl)piperazine-1-carbonyl]phthalazin-1-one has a molecular weight of 418.46 g/mol, XLogP of 2.33, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-4-[4-(5-isocyano-3-methoxy-2-pyridinyl)piperazine-1-carbonyl]phthalazin-1-one is sourced from PubChem (CID 172510491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).