4-morpholin-4-yl-N-[4-(4-oxo-2,3,4a,5,6,7,8,8a-octahydro-1H-phthalazin-1-yl)phenyl]butanamide

C22H32N4O3 — CID 146158484

IUPAC4-morpholin-4-yl-N-[4-(4-oxo-2,3,4a,5,6,7,8,8a-octahydro-1H-phthalazin-1-yl)phenyl]butanamide
SMILESO=C(CCCN1CCOCC1)Nc1ccc(C2NNC(=O)C3CCCCC32)cc1
InChIInChI=1S/C22H32N4O3/c27-20(6-3-11-26-12-14-29-15-13-26)23-17-9-7-16(8-10-17)21-18-4-1-2-5-19(18)22(28)25-24-21/h7-10,18-19,21,24H,1-6,11-15H2,(H,23,27)(H,25,28)
InChIKeyZYNQSWKIENXZIZ-UHFFFAOYSA-N
MW400.52 g/mol
LogP2.22
Rot. Bonds6

About 4-morpholin-4-yl-N-[4-(4-oxo-2,3,4a,5,6,7,8,8a-octahydro-1H-phthalazin-1-yl)phenyl]butanamide

4-morpholin-4-yl-N-[4-(4-oxo-2,3,4a,5,6,7,8,8a-octahydro-1H-phthalazin-1-yl)phenyl]butanamide (PubChem CID 146158484) has the molecular formula C22H32N4O3 and a molecular weight of 400.52 g/mol. Its IUPAC name is 4-morpholin-4-yl-N-[4-(4-oxo-2,3,4a,5,6,7,8,8a-octahydro-1H-phthalazin-1-yl)phenyl]butanamide.

Molecular Properties

Compound Name4-morpholin-4-yl-N-[4-(4-oxo-2,3,4a,5,6,7,8,8a-octahydro-1H-phthalazin-1-yl)phenyl]butanamide
PubChem CID146158484
Molecular FormulaC22H32N4O3
Molecular Weight400.52 g/mol
Exact Mass400.25
IUPAC Name4-morpholin-4-yl-N-[4-(4-oxo-2,3,4a,5,6,7,8,8a-octahydro-1H-phthalazin-1-yl)phenyl]butanamide
SMILESO=C(CCCN1CCOCC1)Nc1ccc(C2NNC(=O)C3CCCCC32)cc1
InChIInChI=1S/C22H32N4O3/c27-20(6-3-11-26-12-14-29-15-13-26)23-17-9-7-16(8-10-17)21-18-4-1-2-5-19(18)22(28)25-24-21/h7-10,18-19,21,24H,1-6,11-15H2,(H,23,27)(H,25,28)
InChIKeyZYNQSWKIENXZIZ-UHFFFAOYSA-N
XLogP2.22
TPSA82.70 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.52
LogP ≤ 52.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 4-morpholin-4-yl-N-[4-(4-oxo-2,3,4a,5,6,7,8,8a-octahydro-1H-phthalazin-1-yl)phenyl]butanamide with MolForge

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Related Compounds

N-(4-aminophenyl)-4-morpholin-4-ylbutanamide
CID 16779642
N-[4-(oxetan-2-yl)phenyl]-4-pyrrolidin-1-ylbutanamide
CID 163813685
N-(4-cyclohexylphenyl)-2-morpholin-4-ylacetamide
CID 651814
4-amino-N-[4-(2-morpholin-4-ylethyl)phenyl]butanamide
CID 119860982
N-(9H-carbazol-2-yl)-4-morpholin-4-ylbutanamide
CID 91294908
4-morpholin-4-yl-N-[4-[[3-[[4-(4-morpholin-4-ylbutanoylamino)phenyl]methyl]-4,8-dioxotriazolo[4,5-f]benzotriazol-7-yl]methyl]phenyl]butanamide
CID 155809794
N-[4-(aminomethyl)phenyl]-3-morpholin-4-ylpropanamide
CID 16779088
3-(4-hydroxypiperidin-1-yl)-N-(4-morpholin-4-ylphenyl)propanamide
CID 46683230
N-[4-[(3R,8aR)-1,2,3,5,6,7,8,8a-octahydroindolizin-3-yl]phenyl]-5-piperidin-1-ylpentanamide
CID 59036107
N-(4-cyanophenyl)-3-(1,4-oxazepan-4-yl)propanamide
CID 62058920
1-(3-morpholin-4-ylpropyl)-N-phenylpiperidine-3-carboxamide
CID 56798820
3-(3-hydroxypiperidin-1-yl)-N-(4-morpholin-4-ylphenyl)propanamide
CID 71900221

Frequently Asked Questions

What is the IUPAC name of 4-morpholin-4-yl-N-[4-(4-oxo-2,3,4a,5,6,7,8,8a-octahydro-1H-phthalazin-1-yl)phenyl]butanamide?
The IUPAC name of 4-morpholin-4-yl-N-[4-(4-oxo-2,3,4a,5,6,7,8,8a-octahydro-1H-phthalazin-1-yl)phenyl]butanamide (CID 146158484) is 4-morpholin-4-yl-N-[4-(4-oxo-2,3,4a,5,6,7,8,8a-octahydro-1H-phthalazin-1-yl)phenyl]butanamide.
What is the SMILES notation for 4-morpholin-4-yl-N-[4-(4-oxo-2,3,4a,5,6,7,8,8a-octahydro-1H-phthalazin-1-yl)phenyl]butanamide?
The canonical SMILES for 4-morpholin-4-yl-N-[4-(4-oxo-2,3,4a,5,6,7,8,8a-octahydro-1H-phthalazin-1-yl)phenyl]butanamide is O=C(CCCN1CCOCC1)Nc1ccc(C2NNC(=O)C3CCCCC32)cc1.
What is the InChIKey of 4-morpholin-4-yl-N-[4-(4-oxo-2,3,4a,5,6,7,8,8a-octahydro-1H-phthalazin-1-yl)phenyl]butanamide?
The InChIKey is ZYNQSWKIENXZIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N4O3/c27-20(6-3-11-26-12-14-29-15-13-26)23-17-9-7-16(8-10-17)21-18-4-1-2-5-19(18)22(28)25-24-21/h7-10,18-19,21,24H,1-6,11-15H2,(H,23,27)(H,25,28).
What are the key properties of 4-morpholin-4-yl-N-[4-(4-oxo-2,3,4a,5,6,7,8,8a-octahydro-1H-phthalazin-1-yl)phenyl]butanamide?
4-morpholin-4-yl-N-[4-(4-oxo-2,3,4a,5,6,7,8,8a-octahydro-1H-phthalazin-1-yl)phenyl]butanamide has a molecular weight of 400.52 g/mol, XLogP of 2.22, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-morpholin-4-yl-N-[4-(4-oxo-2,3,4a,5,6,7,8,8a-octahydro-1H-phthalazin-1-yl)phenyl]butanamide is sourced from PubChem (CID 146158484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).