N-[3-[1-[3-[4-(4-chlorophenyl)-1-oxo-5,6,7,8-tetrahydrophthalazin-2-yl]propyl]piperidin-4-yl]phenyl]acetamide

C30H35ClN4O2 — CID 57401248

IUPACN-[3-[1-[3-[4-(4-chlorophenyl)-1-oxo-5,6,7,8-tetrahydrophthalazin-2-yl]propyl]piperidin-4-yl]phenyl]acetamide
SMILESCC(=O)Nc1cccc(C2CCN(CCCn3nc(-c4ccc(Cl)cc4)c4c(c3=O)CCCC4)CC2)c1
InChIInChI=1S/C30H35ClN4O2/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/h4,6-7,10-13,20,22H,2-3,5,8-9,14-19H2,1H3,(H,32,36)
InChIKeyIYYLTRDURGLWFR-UHFFFAOYSA-N
MW519.09 g/mol
LogP5.67
Rot. Bonds7

About N-[3-[1-[3-[4-(4-chlorophenyl)-1-oxo-5,6,7,8-tetrahydrophthalazin-2-yl]propyl]piperidin-4-yl]phenyl]acetamide

N-[3-[1-[3-[4-(4-chlorophenyl)-1-oxo-5,6,7,8-tetrahydrophthalazin-2-yl]propyl]piperidin-4-yl]phenyl]acetamide (PubChem CID 57401248) has the molecular formula C30H35ClN4O2 and a molecular weight of 519.09 g/mol. Its IUPAC name is N-[3-[1-[3-[4-(4-chlorophenyl)-1-oxo-5,6,7,8-tetrahydrophthalazin-2-yl]propyl]piperidin-4-yl]phenyl]acetamide.

Molecular Properties

Compound NameN-[3-[1-[3-[4-(4-chlorophenyl)-1-oxo-5,6,7,8-tetrahydrophthalazin-2-yl]propyl]piperidin-4-yl]phenyl]acetamide
PubChem CID57401248
Molecular FormulaC30H35ClN4O2
Molecular Weight519.09 g/mol
Exact Mass518.24
IUPAC NameN-[3-[1-[3-[4-(4-chlorophenyl)-1-oxo-5,6,7,8-tetrahydrophthalazin-2-yl]propyl]piperidin-4-yl]phenyl]acetamide
SMILESCC(=O)Nc1cccc(C2CCN(CCCn3nc(-c4ccc(Cl)cc4)c4c(c3=O)CCCC4)CC2)c1
InChIInChI=1S/C30H35ClN4O2/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/h4,6-7,10-13,20,22H,2-3,5,8-9,14-19H2,1H3,(H,32,36)
InChIKeyIYYLTRDURGLWFR-UHFFFAOYSA-N
XLogP5.67
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.09
LogP ≤ 55.67
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-(4-chlorophenyl)-1-oxo-5,6,7,8-tetrahydrophthalazin-2-yl]propyl]piperidin-4-yl]phenyl]acetamide?
The IUPAC name of N-[3-[1-[3-[4-(4-chlorophenyl)-1-oxo-5,6,7,8-tetrahydrophthalazin-2-yl]propyl]piperidin-4-yl]phenyl]acetamide (CID 57401248) is N-[3-[1-[3-[4-(4-chlorophenyl)-1-oxo-5,6,7,8-tetrahydrophthalazin-2-yl]propyl]piperidin-4-yl]phenyl]acetamide.
What is the SMILES notation for N-[3-[1-[3-[4-(4-chlorophenyl)-1-oxo-5,6,7,8-tetrahydrophthalazin-2-yl]propyl]piperidin-4-yl]phenyl]acetamide?
The canonical SMILES for N-[3-[1-[3-[4-(4-chlorophenyl)-1-oxo-5,6,7,8-tetrahydrophthalazin-2-yl]propyl]piperidin-4-yl]phenyl]acetamide is CC(=O)Nc1cccc(C2CCN(CCCn3nc(-c4ccc(Cl)cc4)c4c(c3=O)CCCC4)CC2)c1.
What is the InChIKey of N-[3-[1-[3-[4-(4-chlorophenyl)-1-oxo-5,6,7,8-tetrahydrophthalazin-2-yl]propyl]piperidin-4-yl]phenyl]acetamide?
The InChIKey is IYYLTRDURGLWFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35ClN4O2/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/h4,6-7,10-13,20,22H,2-3,5,8-9,14-19H2,1H3,(H,32,36).
What are the key properties of N-[3-[1-[3-[4-(4-chlorophenyl)-1-oxo-5,6,7,8-tetrahydrophthalazin-2-yl]propyl]piperidin-4-yl]phenyl]acetamide?
N-[3-[1-[3-[4-(4-chlorophenyl)-1-oxo-5,6,7,8-tetrahydrophthalazin-2-yl]propyl]piperidin-4-yl]phenyl]acetamide has a molecular weight of 519.09 g/mol, XLogP of 5.67, 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-oxo-5,6,7,8-tetrahydrophthalazin-2-yl]propyl]piperidin-4-yl]phenyl]acetamide is sourced from PubChem (CID 57401248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).