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

C30H30Cl2N4O2 — CID 57396022

IUPACN-[3-[1-[3-[4-(2,4-dichlorophenyl)-1-oxophthalazin-2-yl]propyl]piperidin-4-yl]phenyl]acetamide
SMILESCC(=O)Nc1cccc(C2CCN(CCCn3nc(-c4ccc(Cl)cc4Cl)c4ccccc4c3=O)CC2)c1
InChIInChI=1S/C30H30Cl2N4O2/c1-20(37)33-24-7-4-6-22(18-24)21-12-16-35(17-13-21)14-5-15-36-30(38)26-9-3-2-8-25(26)29(34-36)27-11-10-23(31)19-28(27)32/h2-4,6-11,18-19,21H,5,12-17H2,1H3,(H,33,37)
InChIKeyQQBJRMBDLBYGBZ-UHFFFAOYSA-N
MW549.50 g/mol
LogP6.60
Rot. Bonds7

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

N-[3-[1-[3-[4-(2,4-dichlorophenyl)-1-oxophthalazin-2-yl]propyl]piperidin-4-yl]phenyl]acetamide (PubChem CID 57396022) has the molecular formula C30H30Cl2N4O2 and a molecular weight of 549.50 g/mol. Its IUPAC name is N-[3-[1-[3-[4-(2,4-dichlorophenyl)-1-oxophthalazin-2-yl]propyl]piperidin-4-yl]phenyl]acetamide.

Molecular Properties

Compound NameN-[3-[1-[3-[4-(2,4-dichlorophenyl)-1-oxophthalazin-2-yl]propyl]piperidin-4-yl]phenyl]acetamide
PubChem CID57396022
Molecular FormulaC30H30Cl2N4O2
Molecular Weight549.50 g/mol
Exact Mass548.17
IUPAC NameN-[3-[1-[3-[4-(2,4-dichlorophenyl)-1-oxophthalazin-2-yl]propyl]piperidin-4-yl]phenyl]acetamide
SMILESCC(=O)Nc1cccc(C2CCN(CCCn3nc(-c4ccc(Cl)cc4Cl)c4ccccc4c3=O)CC2)c1
InChIInChI=1S/C30H30Cl2N4O2/c1-20(37)33-24-7-4-6-22(18-24)21-12-16-35(17-13-21)14-5-15-36-30(38)26-9-3-2-8-25(26)29(34-36)27-11-10-23(31)19-28(27)32/h2-4,6-11,18-19,21H,5,12-17H2,1H3,(H,33,37)
InChIKeyQQBJRMBDLBYGBZ-UHFFFAOYSA-N
XLogP6.60
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.50
LogP ≤ 56.60
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-(2,4-dichlorophenyl)-1-oxophthalazin-2-yl]propyl]piperidin-4-yl]phenyl]acetamide?
The IUPAC name of N-[3-[1-[3-[4-(2,4-dichlorophenyl)-1-oxophthalazin-2-yl]propyl]piperidin-4-yl]phenyl]acetamide (CID 57396022) is N-[3-[1-[3-[4-(2,4-dichlorophenyl)-1-oxophthalazin-2-yl]propyl]piperidin-4-yl]phenyl]acetamide.
What is the SMILES notation for N-[3-[1-[3-[4-(2,4-dichlorophenyl)-1-oxophthalazin-2-yl]propyl]piperidin-4-yl]phenyl]acetamide?
The canonical SMILES for N-[3-[1-[3-[4-(2,4-dichlorophenyl)-1-oxophthalazin-2-yl]propyl]piperidin-4-yl]phenyl]acetamide is CC(=O)Nc1cccc(C2CCN(CCCn3nc(-c4ccc(Cl)cc4Cl)c4ccccc4c3=O)CC2)c1.
What is the InChIKey of N-[3-[1-[3-[4-(2,4-dichlorophenyl)-1-oxophthalazin-2-yl]propyl]piperidin-4-yl]phenyl]acetamide?
The InChIKey is QQBJRMBDLBYGBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30Cl2N4O2/c1-20(37)33-24-7-4-6-22(18-24)21-12-16-35(17-13-21)14-5-15-36-30(38)26-9-3-2-8-25(26)29(34-36)27-11-10-23(31)19-28(27)32/h2-4,6-11,18-19,21H,5,12-17H2,1H3,(H,33,37).
What are the key properties of N-[3-[1-[3-[4-(2,4-dichlorophenyl)-1-oxophthalazin-2-yl]propyl]piperidin-4-yl]phenyl]acetamide?
N-[3-[1-[3-[4-(2,4-dichlorophenyl)-1-oxophthalazin-2-yl]propyl]piperidin-4-yl]phenyl]acetamide has a molecular weight of 549.50 g/mol, XLogP of 6.60, 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-(2,4-dichlorophenyl)-1-oxophthalazin-2-yl]propyl]piperidin-4-yl]phenyl]acetamide is sourced from PubChem (CID 57396022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).