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

C31H34N4O3 — CID 57399487

IUPACN-[3-[1-[3-[4-(4-methoxyphenyl)-1-oxophthalazin-2-yl]propyl]piperidin-4-yl]phenyl]acetamide
SMILESCOc1ccc(-c2nn(CCCN3CCC(c4cccc(NC(C)=O)c4)CC3)c(=O)c3ccccc23)cc1
InChIInChI=1S/C31H34N4O3/c1-22(36)32-26-8-5-7-25(21-26)23-15-19-34(20-16-23)17-6-18-35-31(37)29-10-4-3-9-28(29)30(33-35)24-11-13-27(38-2)14-12-24/h3-5,7-14,21,23H,6,15-20H2,1-2H3,(H,32,36)
InChIKeyMRGUCGVPMUDWRA-UHFFFAOYSA-N
MW510.64 g/mol
LogP5.30
Rot. Bonds8

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

N-[3-[1-[3-[4-(4-methoxyphenyl)-1-oxophthalazin-2-yl]propyl]piperidin-4-yl]phenyl]acetamide (PubChem CID 57399487) has the molecular formula C31H34N4O3 and a molecular weight of 510.64 g/mol. Its IUPAC name is N-[3-[1-[3-[4-(4-methoxyphenyl)-1-oxophthalazin-2-yl]propyl]piperidin-4-yl]phenyl]acetamide.

Molecular Properties

Compound NameN-[3-[1-[3-[4-(4-methoxyphenyl)-1-oxophthalazin-2-yl]propyl]piperidin-4-yl]phenyl]acetamide
PubChem CID57399487
Molecular FormulaC31H34N4O3
Molecular Weight510.64 g/mol
Exact Mass510.26
IUPAC NameN-[3-[1-[3-[4-(4-methoxyphenyl)-1-oxophthalazin-2-yl]propyl]piperidin-4-yl]phenyl]acetamide
SMILESCOc1ccc(-c2nn(CCCN3CCC(c4cccc(NC(C)=O)c4)CC3)c(=O)c3ccccc23)cc1
InChIInChI=1S/C31H34N4O3/c1-22(36)32-26-8-5-7-25(21-26)23-15-19-34(20-16-23)17-6-18-35-31(37)29-10-4-3-9-28(29)30(33-35)24-11-13-27(38-2)14-12-24/h3-5,7-14,21,23H,6,15-20H2,1-2H3,(H,32,36)
InChIKeyMRGUCGVPMUDWRA-UHFFFAOYSA-N
XLogP5.30
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.64
LogP ≤ 55.30
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-methoxyphenyl)-1-oxophthalazin-2-yl]propyl]piperidin-4-yl]phenyl]acetamide?
The IUPAC name of N-[3-[1-[3-[4-(4-methoxyphenyl)-1-oxophthalazin-2-yl]propyl]piperidin-4-yl]phenyl]acetamide (CID 57399487) is N-[3-[1-[3-[4-(4-methoxyphenyl)-1-oxophthalazin-2-yl]propyl]piperidin-4-yl]phenyl]acetamide.
What is the SMILES notation for N-[3-[1-[3-[4-(4-methoxyphenyl)-1-oxophthalazin-2-yl]propyl]piperidin-4-yl]phenyl]acetamide?
The canonical SMILES for N-[3-[1-[3-[4-(4-methoxyphenyl)-1-oxophthalazin-2-yl]propyl]piperidin-4-yl]phenyl]acetamide is COc1ccc(-c2nn(CCCN3CCC(c4cccc(NC(C)=O)c4)CC3)c(=O)c3ccccc23)cc1.
What is the InChIKey of N-[3-[1-[3-[4-(4-methoxyphenyl)-1-oxophthalazin-2-yl]propyl]piperidin-4-yl]phenyl]acetamide?
The InChIKey is MRGUCGVPMUDWRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34N4O3/c1-22(36)32-26-8-5-7-25(21-26)23-15-19-34(20-16-23)17-6-18-35-31(37)29-10-4-3-9-28(29)30(33-35)24-11-13-27(38-2)14-12-24/h3-5,7-14,21,23H,6,15-20H2,1-2H3,(H,32,36).
What are the key properties of N-[3-[1-[3-[4-(4-methoxyphenyl)-1-oxophthalazin-2-yl]propyl]piperidin-4-yl]phenyl]acetamide?
N-[3-[1-[3-[4-(4-methoxyphenyl)-1-oxophthalazin-2-yl]propyl]piperidin-4-yl]phenyl]acetamide has a molecular weight of 510.64 g/mol, XLogP of 5.30, 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-methoxyphenyl)-1-oxophthalazin-2-yl]propyl]piperidin-4-yl]phenyl]acetamide is sourced from PubChem (CID 57399487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).