N-[3-[1-[3-[4-(4-chlorophenyl)-7-methoxy-1-oxophthalazin-2-yl]propyl]piperidin-4-yl]phenyl]acetamide

C31H33ClN4O3 — CID 57399486

IUPACN-[3-[1-[3-[4-(4-chlorophenyl)-7-methoxy-1-oxophthalazin-2-yl]propyl]piperidin-4-yl]phenyl]acetamide
SMILESCOc1ccc2c(-c3ccc(Cl)cc3)nn(CCCN3CCC(c4cccc(NC(C)=O)c4)CC3)c(=O)c2c1
InChIInChI=1S/C31H33ClN4O3/c1-21(37)33-26-6-3-5-24(19-26)22-13-17-35(18-14-22)15-4-16-36-31(38)29-20-27(39-2)11-12-28(29)30(34-36)23-7-9-25(32)10-8-23/h3,5-12,19-20,22H,4,13-18H2,1-2H3,(H,33,37)
InChIKeyYRVJUNSQURNVPU-UHFFFAOYSA-N
MW545.08 g/mol
LogP5.95
Rot. Bonds8

About N-[3-[1-[3-[4-(4-chlorophenyl)-7-methoxy-1-oxophthalazin-2-yl]propyl]piperidin-4-yl]phenyl]acetamide

N-[3-[1-[3-[4-(4-chlorophenyl)-7-methoxy-1-oxophthalazin-2-yl]propyl]piperidin-4-yl]phenyl]acetamide (PubChem CID 57399486) has the molecular formula C31H33ClN4O3 and a molecular weight of 545.08 g/mol. Its IUPAC name is N-[3-[1-[3-[4-(4-chlorophenyl)-7-methoxy-1-oxophthalazin-2-yl]propyl]piperidin-4-yl]phenyl]acetamide.

Molecular Properties

Compound NameN-[3-[1-[3-[4-(4-chlorophenyl)-7-methoxy-1-oxophthalazin-2-yl]propyl]piperidin-4-yl]phenyl]acetamide
PubChem CID57399486
Molecular FormulaC31H33ClN4O3
Molecular Weight545.08 g/mol
Exact Mass544.22
IUPAC NameN-[3-[1-[3-[4-(4-chlorophenyl)-7-methoxy-1-oxophthalazin-2-yl]propyl]piperidin-4-yl]phenyl]acetamide
SMILESCOc1ccc2c(-c3ccc(Cl)cc3)nn(CCCN3CCC(c4cccc(NC(C)=O)c4)CC3)c(=O)c2c1
InChIInChI=1S/C31H33ClN4O3/c1-21(37)33-26-6-3-5-24(19-26)22-13-17-35(18-14-22)15-4-16-36-31(38)29-20-27(39-2)11-12-28(29)30(34-36)23-7-9-25(32)10-8-23/h3,5-12,19-20,22H,4,13-18H2,1-2H3,(H,33,37)
InChIKeyYRVJUNSQURNVPU-UHFFFAOYSA-N
XLogP5.95
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.08
LogP ≤ 55.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[3-[1-[3-[4-(4-chlorophenyl)-7-methoxy-1-oxophthalazin-2-yl]propyl]piperidin-4-yl]phenyl]acetamide?
The IUPAC name of N-[3-[1-[3-[4-(4-chlorophenyl)-7-methoxy-1-oxophthalazin-2-yl]propyl]piperidin-4-yl]phenyl]acetamide (CID 57399486) is N-[3-[1-[3-[4-(4-chlorophenyl)-7-methoxy-1-oxophthalazin-2-yl]propyl]piperidin-4-yl]phenyl]acetamide.
What is the SMILES notation for N-[3-[1-[3-[4-(4-chlorophenyl)-7-methoxy-1-oxophthalazin-2-yl]propyl]piperidin-4-yl]phenyl]acetamide?
The canonical SMILES for N-[3-[1-[3-[4-(4-chlorophenyl)-7-methoxy-1-oxophthalazin-2-yl]propyl]piperidin-4-yl]phenyl]acetamide is COc1ccc2c(-c3ccc(Cl)cc3)nn(CCCN3CCC(c4cccc(NC(C)=O)c4)CC3)c(=O)c2c1.
What is the InChIKey of N-[3-[1-[3-[4-(4-chlorophenyl)-7-methoxy-1-oxophthalazin-2-yl]propyl]piperidin-4-yl]phenyl]acetamide?
The InChIKey is YRVJUNSQURNVPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33ClN4O3/c1-21(37)33-26-6-3-5-24(19-26)22-13-17-35(18-14-22)15-4-16-36-31(38)29-20-27(39-2)11-12-28(29)30(34-36)23-7-9-25(32)10-8-23/h3,5-12,19-20,22H,4,13-18H2,1-2H3,(H,33,37).
What are the key properties of N-[3-[1-[3-[4-(4-chlorophenyl)-7-methoxy-1-oxophthalazin-2-yl]propyl]piperidin-4-yl]phenyl]acetamide?
N-[3-[1-[3-[4-(4-chlorophenyl)-7-methoxy-1-oxophthalazin-2-yl]propyl]piperidin-4-yl]phenyl]acetamide has a molecular weight of 545.08 g/mol, XLogP of 5.95, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[1-[3-[4-(4-chlorophenyl)-7-methoxy-1-oxophthalazin-2-yl]propyl]piperidin-4-yl]phenyl]acetamide is sourced from PubChem (CID 57399486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).