N-[[4-oxo-3-(2-pyrrolidin-1-ylethyl)phthalazin-1-yl]methyl]cyclohex-3-ene-1-carboxamide

C22H28N4O2 — CID 90490571

IUPACN-[[4-oxo-3-(2-pyrrolidin-1-ylethyl)phthalazin-1-yl]methyl]cyclohex-3-ene-1-carboxamide
SMILESO=C(NCc1nn(CCN2CCCC2)c(=O)c2ccccc12)C1CC=CCC1
InChIInChI=1S/C22H28N4O2/c27-21(17-8-2-1-3-9-17)23-16-20-18-10-4-5-11-19(18)22(28)26(24-20)15-14-25-12-6-7-13-25/h1-2,4-5,10-11,17H,3,6-9,12-16H2,(H,23,27)
InChIKeyCEAGPHOQRSOHCO-UHFFFAOYSA-N
MW380.49 g/mol
LogP2.46
Rot. Bonds6

About N-[[4-oxo-3-(2-pyrrolidin-1-ylethyl)phthalazin-1-yl]methyl]cyclohex-3-ene-1-carboxamide

N-[[4-oxo-3-(2-pyrrolidin-1-ylethyl)phthalazin-1-yl]methyl]cyclohex-3-ene-1-carboxamide (PubChem CID 90490571) has the molecular formula C22H28N4O2 and a molecular weight of 380.49 g/mol. Its IUPAC name is N-[[4-oxo-3-(2-pyrrolidin-1-ylethyl)phthalazin-1-yl]methyl]cyclohex-3-ene-1-carboxamide.

Molecular Properties

Compound NameN-[[4-oxo-3-(2-pyrrolidin-1-ylethyl)phthalazin-1-yl]methyl]cyclohex-3-ene-1-carboxamide
PubChem CID90490571
Molecular FormulaC22H28N4O2
Molecular Weight380.49 g/mol
Exact Mass380.22
IUPAC NameN-[[4-oxo-3-(2-pyrrolidin-1-ylethyl)phthalazin-1-yl]methyl]cyclohex-3-ene-1-carboxamide
SMILESO=C(NCc1nn(CCN2CCCC2)c(=O)c2ccccc12)C1CC=CCC1
InChIInChI=1S/C22H28N4O2/c27-21(17-8-2-1-3-9-17)23-16-20-18-10-4-5-11-19(18)22(28)26(24-20)15-14-25-12-6-7-13-25/h1-2,4-5,10-11,17H,3,6-9,12-16H2,(H,23,27)
InChIKeyCEAGPHOQRSOHCO-UHFFFAOYSA-N
XLogP2.46
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.49
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-oxo-N-[[4-oxo-3-(2-pyrrolidin-1-ylethyl)phthalazin-1-yl]methyl]pyrrolidine-2-carboxamide
CID 90490368
1-cyclohexyl-3-[[4-oxo-3-(2-pyrrolidin-1-ylethyl)phthalazin-1-yl]methyl]urea
CID 90490574
3-chloro-N-[[4-oxo-3-(2-pyrrolidin-1-ylethyl)phthalazin-1-yl]methyl]propanamide
CID 90490433
2-(1,3-dioxoisoindol-2-yl)-N-[[4-oxo-3-(2-pyrrolidin-1-ylethyl)phthalazin-1-yl]methyl]acetamide
CID 90490539
N-[[4-oxo-3-(2-pyrrolidin-1-ylethyl)phthalazin-1-yl]methyl]-2-(4-phenylphenyl)acetamide
CID 90490531
3-chloro-2,2-dimethyl-N-[[4-oxo-3-(2-pyrrolidin-1-ylethyl)phthalazin-1-yl]methyl]propanamide
CID 90490436
2-(4-ethoxyphenoxy)-N-[[4-oxo-3-(2-pyrrolidin-1-ylethyl)phthalazin-1-yl]methyl]acetamide
CID 90490491
N-[[3-(2-methoxyethyl)-4-oxophthalazin-1-yl]methyl]cyclopropanecarboxamide
CID 121048517
1-(3-chlorophenyl)-3-[[4-oxo-3-(2-pyrrolidin-1-ylethyl)phthalazin-1-yl]methyl]urea
CID 90490576
2-(4-methoxyphenyl)-N-[[4-oxo-3-(2-pyrrolidin-1-ylethyl)phthalazin-1-yl]methyl]acetamide
CID 90490498
3-cyano-N-[[4-oxo-3-(2-pyrrolidin-1-ylethyl)phthalazin-1-yl]methyl]benzamide
CID 71779399
(1S)-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]cyclohex-3-ene-1-carboxamide
CID 31644447

Frequently Asked Questions

What is the IUPAC name of N-[[4-oxo-3-(2-pyrrolidin-1-ylethyl)phthalazin-1-yl]methyl]cyclohex-3-ene-1-carboxamide?
The IUPAC name of N-[[4-oxo-3-(2-pyrrolidin-1-ylethyl)phthalazin-1-yl]methyl]cyclohex-3-ene-1-carboxamide (CID 90490571) is N-[[4-oxo-3-(2-pyrrolidin-1-ylethyl)phthalazin-1-yl]methyl]cyclohex-3-ene-1-carboxamide.
What is the SMILES notation for N-[[4-oxo-3-(2-pyrrolidin-1-ylethyl)phthalazin-1-yl]methyl]cyclohex-3-ene-1-carboxamide?
The canonical SMILES for N-[[4-oxo-3-(2-pyrrolidin-1-ylethyl)phthalazin-1-yl]methyl]cyclohex-3-ene-1-carboxamide is O=C(NCc1nn(CCN2CCCC2)c(=O)c2ccccc12)C1CC=CCC1.
What is the InChIKey of N-[[4-oxo-3-(2-pyrrolidin-1-ylethyl)phthalazin-1-yl]methyl]cyclohex-3-ene-1-carboxamide?
The InChIKey is CEAGPHOQRSOHCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O2/c27-21(17-8-2-1-3-9-17)23-16-20-18-10-4-5-11-19(18)22(28)26(24-20)15-14-25-12-6-7-13-25/h1-2,4-5,10-11,17H,3,6-9,12-16H2,(H,23,27).
What are the key properties of N-[[4-oxo-3-(2-pyrrolidin-1-ylethyl)phthalazin-1-yl]methyl]cyclohex-3-ene-1-carboxamide?
N-[[4-oxo-3-(2-pyrrolidin-1-ylethyl)phthalazin-1-yl]methyl]cyclohex-3-ene-1-carboxamide has a molecular weight of 380.49 g/mol, XLogP of 2.46, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-oxo-3-(2-pyrrolidin-1-ylethyl)phthalazin-1-yl]methyl]cyclohex-3-ene-1-carboxamide is sourced from PubChem (CID 90490571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).