5-chloro-4-[[3-(4-methoxypiperidine-1-carbonyl)phenyl]methyl]-2H-phthalazin-1-one;3-[(8-chloro-4-oxo-3H-phthalazin-1-yl)methyl]benzoic acid

C38H33Cl2N5O6 — CID 66593365

IUPAC5-chloro-4-[[3-(4-methoxypiperidine-1-carbonyl)phenyl]methyl]-2H-phthalazin-1-one;3-[(8-chloro-4-oxo-3H-phthalazin-1-yl)methyl]benzoic acid
SMILESCOC1CCN(C(=O)c2cccc(Cc3n[nH]c(=O)c4cccc(Cl)c34)c2)CC1.O=C(O)c1cccc(Cc2n[nH]c(=O)c3cccc(Cl)c23)c1
InChIInChI=1S/C22H22ClN3O3.C16H11ClN2O3/c1-29-16-8-10-26(11-9-16)22(28)15-5-2-4-14(12-15)13-19-20-17(21(27)25-24-19)6-3-7-18(20)23;17-12-6-2-5-11-14(12)13(18-19-15(11)20)8-9-3-1-4-10(7-9)16(21)22/h2-7,12,16H,8-11,13H2,1H3,(H,25,27);1-7H,8H2,(H,19,20)(H,21,22)
InChIKeyHUSVNGCMRMKKCJ-UHFFFAOYSA-N
MW726.62 g/mol
LogP6.28
Rot. Bonds7

About 5-chloro-4-[[3-(4-methoxypiperidine-1-carbonyl)phenyl]methyl]-2H-phthalazin-1-one;3-[(8-chloro-4-oxo-3H-phthalazin-1-yl)methyl]benzoic acid

5-chloro-4-[[3-(4-methoxypiperidine-1-carbonyl)phenyl]methyl]-2H-phthalazin-1-one;3-[(8-chloro-4-oxo-3H-phthalazin-1-yl)methyl]benzoic acid (PubChem CID 66593365) has the molecular formula C38H33Cl2N5O6 and a molecular weight of 726.62 g/mol. Its IUPAC name is 5-chloro-4-[[3-(4-methoxypiperidine-1-carbonyl)phenyl]methyl]-2H-phthalazin-1-one;3-[(8-chloro-4-oxo-3H-phthalazin-1-yl)methyl]benzoic acid.

Molecular Properties

Compound Name5-chloro-4-[[3-(4-methoxypiperidine-1-carbonyl)phenyl]methyl]-2H-phthalazin-1-one;3-[(8-chloro-4-oxo-3H-phthalazin-1-yl)methyl]benzoic acid
PubChem CID66593365
Molecular FormulaC38H33Cl2N5O6
Molecular Weight726.62 g/mol
Exact Mass725.18
IUPAC Name5-chloro-4-[[3-(4-methoxypiperidine-1-carbonyl)phenyl]methyl]-2H-phthalazin-1-one;3-[(8-chloro-4-oxo-3H-phthalazin-1-yl)methyl]benzoic acid
SMILESCOC1CCN(C(=O)c2cccc(Cc3n[nH]c(=O)c4cccc(Cl)c34)c2)CC1.O=C(O)c1cccc(Cc2n[nH]c(=O)c3cccc(Cl)c23)c1
InChIInChI=1S/C22H22ClN3O3.C16H11ClN2O3/c1-29-16-8-10-26(11-9-16)22(28)15-5-2-4-14(12-15)13-19-20-17(21(27)25-24-19)6-3-7-18(20)23;17-12-6-2-5-11-14(12)13(18-19-15(11)20)8-9-3-1-4-10(7-9)16(21)22/h2-7,12,16H,8-11,13H2,1H3,(H,25,27);1-7H,8H2,(H,19,20)(H,21,22)
InChIKeyHUSVNGCMRMKKCJ-UHFFFAOYSA-N
XLogP6.28
TPSA158.34 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500726.62
LogP ≤ 56.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-[[3-(4-methoxypiperidine-1-carbonyl)phenyl]methyl]-2H-phthalazin-1-one;3-[(8-chloro-4-oxo-3H-phthalazin-1-yl)methyl]benzoic acid?
The IUPAC name of 5-chloro-4-[[3-(4-methoxypiperidine-1-carbonyl)phenyl]methyl]-2H-phthalazin-1-one;3-[(8-chloro-4-oxo-3H-phthalazin-1-yl)methyl]benzoic acid (CID 66593365) is 5-chloro-4-[[3-(4-methoxypiperidine-1-carbonyl)phenyl]methyl]-2H-phthalazin-1-one;3-[(8-chloro-4-oxo-3H-phthalazin-1-yl)methyl]benzoic acid.
What is the SMILES notation for 5-chloro-4-[[3-(4-methoxypiperidine-1-carbonyl)phenyl]methyl]-2H-phthalazin-1-one;3-[(8-chloro-4-oxo-3H-phthalazin-1-yl)methyl]benzoic acid?
The canonical SMILES for 5-chloro-4-[[3-(4-methoxypiperidine-1-carbonyl)phenyl]methyl]-2H-phthalazin-1-one;3-[(8-chloro-4-oxo-3H-phthalazin-1-yl)methyl]benzoic acid is COC1CCN(C(=O)c2cccc(Cc3n[nH]c(=O)c4cccc(Cl)c34)c2)CC1.O=C(O)c1cccc(Cc2n[nH]c(=O)c3cccc(Cl)c23)c1.
What is the InChIKey of 5-chloro-4-[[3-(4-methoxypiperidine-1-carbonyl)phenyl]methyl]-2H-phthalazin-1-one;3-[(8-chloro-4-oxo-3H-phthalazin-1-yl)methyl]benzoic acid?
The InChIKey is HUSVNGCMRMKKCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClN3O3.C16H11ClN2O3/c1-29-16-8-10-26(11-9-16)22(28)15-5-2-4-14(12-15)13-19-20-17(21(27)25-24-19)6-3-7-18(20)23;17-12-6-2-5-11-14(12)13(18-19-15(11)20)8-9-3-1-4-10(7-9)16(21)22/h2-7,12,16H,8-11,13H2,1H3,(H,25,27);1-7H,8H2,(H,19,20)(H,21,22).
What are the key properties of 5-chloro-4-[[3-(4-methoxypiperidine-1-carbonyl)phenyl]methyl]-2H-phthalazin-1-one;3-[(8-chloro-4-oxo-3H-phthalazin-1-yl)methyl]benzoic acid?
5-chloro-4-[[3-(4-methoxypiperidine-1-carbonyl)phenyl]methyl]-2H-phthalazin-1-one;3-[(8-chloro-4-oxo-3H-phthalazin-1-yl)methyl]benzoic acid has a molecular weight of 726.62 g/mol, XLogP of 6.28, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-[[3-(4-methoxypiperidine-1-carbonyl)phenyl]methyl]-2H-phthalazin-1-one;3-[(8-chloro-4-oxo-3H-phthalazin-1-yl)methyl]benzoic acid is sourced from PubChem (CID 66593365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).