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

C30H31ClN4O2 — CID 57401251

IUPACN-[3-[1-[3-[4-(2-chlorophenyl)-1-oxophthalazin-2-yl]propyl]piperidin-4-yl]phenyl]acetamide
SMILESCC(=O)Nc1cccc(C2CCN(CCCn3nc(-c4ccccc4Cl)c4ccccc4c3=O)CC2)c1
InChIInChI=1S/C30H31ClN4O2/c1-21(36)32-24-9-6-8-23(20-24)22-14-18-34(19-15-22)16-7-17-35-30(37)26-11-3-2-10-25(26)29(33-35)27-12-4-5-13-28(27)31/h2-6,8-13,20,22H,7,14-19H2,1H3,(H,32,36)
InChIKeyJOSLZDFDRWASRU-UHFFFAOYSA-N
MW515.06 g/mol
LogP5.95
Rot. Bonds7

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

N-[3-[1-[3-[4-(2-chlorophenyl)-1-oxophthalazin-2-yl]propyl]piperidin-4-yl]phenyl]acetamide (PubChem CID 57401251) has the molecular formula C30H31ClN4O2 and a molecular weight of 515.06 g/mol. Its IUPAC name is N-[3-[1-[3-[4-(2-chlorophenyl)-1-oxophthalazin-2-yl]propyl]piperidin-4-yl]phenyl]acetamide.

Molecular Properties

Compound NameN-[3-[1-[3-[4-(2-chlorophenyl)-1-oxophthalazin-2-yl]propyl]piperidin-4-yl]phenyl]acetamide
PubChem CID57401251
Molecular FormulaC30H31ClN4O2
Molecular Weight515.06 g/mol
Exact Mass514.21
IUPAC NameN-[3-[1-[3-[4-(2-chlorophenyl)-1-oxophthalazin-2-yl]propyl]piperidin-4-yl]phenyl]acetamide
SMILESCC(=O)Nc1cccc(C2CCN(CCCn3nc(-c4ccccc4Cl)c4ccccc4c3=O)CC2)c1
InChIInChI=1S/C30H31ClN4O2/c1-21(36)32-24-9-6-8-23(20-24)22-14-18-34(19-15-22)16-7-17-35-30(37)26-11-3-2-10-25(26)29(33-35)27-12-4-5-13-28(27)31/h2-6,8-13,20,22H,7,14-19H2,1H3,(H,32,36)
InChIKeyJOSLZDFDRWASRU-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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Frequently Asked Questions

What is the IUPAC name of N-[3-[1-[3-[4-(2-chlorophenyl)-1-oxophthalazin-2-yl]propyl]piperidin-4-yl]phenyl]acetamide?
The IUPAC name of N-[3-[1-[3-[4-(2-chlorophenyl)-1-oxophthalazin-2-yl]propyl]piperidin-4-yl]phenyl]acetamide (CID 57401251) is N-[3-[1-[3-[4-(2-chlorophenyl)-1-oxophthalazin-2-yl]propyl]piperidin-4-yl]phenyl]acetamide.
What is the SMILES notation for N-[3-[1-[3-[4-(2-chlorophenyl)-1-oxophthalazin-2-yl]propyl]piperidin-4-yl]phenyl]acetamide?
The canonical SMILES for N-[3-[1-[3-[4-(2-chlorophenyl)-1-oxophthalazin-2-yl]propyl]piperidin-4-yl]phenyl]acetamide is CC(=O)Nc1cccc(C2CCN(CCCn3nc(-c4ccccc4Cl)c4ccccc4c3=O)CC2)c1.
What is the InChIKey of N-[3-[1-[3-[4-(2-chlorophenyl)-1-oxophthalazin-2-yl]propyl]piperidin-4-yl]phenyl]acetamide?
The InChIKey is JOSLZDFDRWASRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31ClN4O2/c1-21(36)32-24-9-6-8-23(20-24)22-14-18-34(19-15-22)16-7-17-35-30(37)26-11-3-2-10-25(26)29(33-35)27-12-4-5-13-28(27)31/h2-6,8-13,20,22H,7,14-19H2,1H3,(H,32,36).
What are the key properties of N-[3-[1-[3-[4-(2-chlorophenyl)-1-oxophthalazin-2-yl]propyl]piperidin-4-yl]phenyl]acetamide?
N-[3-[1-[3-[4-(2-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-(2-chlorophenyl)-1-oxophthalazin-2-yl]propyl]piperidin-4-yl]phenyl]acetamide is sourced from PubChem (CID 57401251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).