N-[3-[1-[3-[4-(4-chlorophenyl)-1-oxophthalazin-2-yl]propyl]piperidin-4-yl]phenyl]acetamide

C30H31ClN4O2 — CID 57394271

IUPACN-[3-[1-[3-[4-(4-chlorophenyl)-1-oxophthalazin-2-yl]propyl]piperidin-4-yl]phenyl]acetamide
SMILESCC(=O)Nc1cccc(C2CCN(CCCn3nc(-c4ccc(Cl)cc4)c4ccccc4c3=O)CC2)c1
InChIInChI=1S/C30H31ClN4O2/c1-21(36)32-26-7-4-6-24(20-26)22-14-18-34(19-15-22)16-5-17-35-30(37)28-9-3-2-8-27(28)29(33-35)23-10-12-25(31)13-11-23/h2-4,6-13,20,22H,5,14-19H2,1H3,(H,32,36)
InChIKeyPKRAXBBHKJLMPT-UHFFFAOYSA-N
MW515.06 g/mol
LogP5.95
Rot. Bonds7

About N-[3-[1-[3-[4-(4-chlorophenyl)-1-oxophthalazin-2-yl]propyl]piperidin-4-yl]phenyl]acetamide

N-[3-[1-[3-[4-(4-chlorophenyl)-1-oxophthalazin-2-yl]propyl]piperidin-4-yl]phenyl]acetamide (PubChem CID 57394271) has the molecular formula C30H31ClN4O2 and a molecular weight of 515.06 g/mol. Its IUPAC name is N-[3-[1-[3-[4-(4-chlorophenyl)-1-oxophthalazin-2-yl]propyl]piperidin-4-yl]phenyl]acetamide.

Molecular Properties

Compound NameN-[3-[1-[3-[4-(4-chlorophenyl)-1-oxophthalazin-2-yl]propyl]piperidin-4-yl]phenyl]acetamide
PubChem CID57394271
Molecular FormulaC30H31ClN4O2
Molecular Weight515.06 g/mol
Exact Mass514.21
IUPAC NameN-[3-[1-[3-[4-(4-chlorophenyl)-1-oxophthalazin-2-yl]propyl]piperidin-4-yl]phenyl]acetamide
SMILESCC(=O)Nc1cccc(C2CCN(CCCn3nc(-c4ccc(Cl)cc4)c4ccccc4c3=O)CC2)c1
InChIInChI=1S/C30H31ClN4O2/c1-21(36)32-26-7-4-6-24(20-26)22-14-18-34(19-15-22)16-5-17-35-30(37)28-9-3-2-8-27(28)29(33-35)23-10-12-25(31)13-11-23/h2-4,6-13,20,22H,5,14-19H2,1H3,(H,32,36)
InChIKeyPKRAXBBHKJLMPT-UHFFFAOYSA-N
XLogP5.95
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.06
LogP ≤ 55.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-arylphthalazin-1(2H)-3,4-Di-F
CID 56835134
3-[(4-chlorobenzoyl)amino]-N-[[2-(diethylaminomethyl)phenyl]methyl]benzamide
CID 155664124
2-[4-[(4-chlorophenyl)methyl]-1-oxophthalazin-2-yl]-N-[(E)-[4-(dimethylamino)phenyl]methylideneamino]acetamide
CID 168282377
N-{4-[(diethylamino)carbonyl]phenyl}-4-(3-methyl-4-oxo-3,4-dihydro-1-phthalazinyl)benzamide
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N-(4-chlorophenyl)-2-(3-methyl-4-oxo-3,4-dihydrophthalazin-1-yl)acetamide
CID 718212
N-[4-chloro-3-(trifluoromethyl)phenyl]-2-(3-methyl-4-oxo-phthalazin-1-yl)acetamide
CID 5077741
N-(3-{1-[4-(4-chlorophenyl)-4-oxobutyl]-4-piperidinyl}phenyl)-2-phenylacetamide
CID 16756520
4-(4-chlorophenyl)-N-[6-[(N-methylanilino)methyl]-7,8-dihydronaphthalen-2-yl]benzamide
CID 21062999
4-(4-chlorophenyl)-N-[6-[(4-methylpiperazin-1-yl)methyl]-7,8-dihydronaphthalen-2-yl]benzamide
CID 21939902
4-(4-chlorophenyl)-N-[6-(piperidin-1-ylmethyl)-7,8-dihydronaphthalen-2-yl]benzamide
CID 21940083
4-(4-chlorophenyl)-N-[6-[(dimethylamino)methyl]-7,8-dihydronaphthalen-2-yl]benzamide
CID 22251624
N-[3-[1-[3-[4-(4-methylphenyl)-1-oxophthalazin-2-yl]propyl]piperidin-4-yl]phenyl]acetamide
CID 57390739

Frequently Asked Questions

What is the IUPAC name of N-[3-[1-[3-[4-(4-chlorophenyl)-1-oxophthalazin-2-yl]propyl]piperidin-4-yl]phenyl]acetamide?
The IUPAC name of N-[3-[1-[3-[4-(4-chlorophenyl)-1-oxophthalazin-2-yl]propyl]piperidin-4-yl]phenyl]acetamide (CID 57394271) is N-[3-[1-[3-[4-(4-chlorophenyl)-1-oxophthalazin-2-yl]propyl]piperidin-4-yl]phenyl]acetamide.
What is the SMILES notation for N-[3-[1-[3-[4-(4-chlorophenyl)-1-oxophthalazin-2-yl]propyl]piperidin-4-yl]phenyl]acetamide?
The canonical SMILES for N-[3-[1-[3-[4-(4-chlorophenyl)-1-oxophthalazin-2-yl]propyl]piperidin-4-yl]phenyl]acetamide is CC(=O)Nc1cccc(C2CCN(CCCn3nc(-c4ccc(Cl)cc4)c4ccccc4c3=O)CC2)c1.
What is the InChIKey of N-[3-[1-[3-[4-(4-chlorophenyl)-1-oxophthalazin-2-yl]propyl]piperidin-4-yl]phenyl]acetamide?
The InChIKey is PKRAXBBHKJLMPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31ClN4O2/c1-21(36)32-26-7-4-6-24(20-26)22-14-18-34(19-15-22)16-5-17-35-30(37)28-9-3-2-8-27(28)29(33-35)23-10-12-25(31)13-11-23/h2-4,6-13,20,22H,5,14-19H2,1H3,(H,32,36).
What are the key properties of N-[3-[1-[3-[4-(4-chlorophenyl)-1-oxophthalazin-2-yl]propyl]piperidin-4-yl]phenyl]acetamide?
N-[3-[1-[3-[4-(4-chlorophenyl)-1-oxophthalazin-2-yl]propyl]piperidin-4-yl]phenyl]acetamide has a molecular weight of 515.06 g/mol, XLogP of 5.95, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[1-[3-[4-(4-chlorophenyl)-1-oxophthalazin-2-yl]propyl]piperidin-4-yl]phenyl]acetamide is sourced from PubChem (CID 57394271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).