N-[(2S)-2-(4-methoxyphenyl)-2-piperidin-1-ium-1-ylethyl]-2-(4-oxo-3H-phthalazin-1-yl)acetamide

C24H29N4O3+ — CID 9269367

IUPACN-[(2S)-2-(4-methoxyphenyl)-2-piperidin-1-ium-1-ylethyl]-2-(4-oxo-3H-phthalazin-1-yl)acetamide
SMILESCOc1ccc([C@@H](CNC(=O)Cc2n[nH]c(=O)c3ccccc23)[NH+]2CCCCC2)cc1
InChIInChI=1S/C24H28N4O3/c1-31-18-11-9-17(10-12-18)22(28-13-5-2-6-14-28)16-25-23(29)15-21-19-7-3-4-8-20(19)24(30)27-26-21/h3-4,7-12,22H,2,5-6,13-16H2,1H3,(H,25,29)(H,27,30)/p+1/t22-/m1/s1
InChIKeyFSAABIUWKMRSGV-JOCHJYFZSA-O
MW421.52 g/mol
LogP1.40
Rot. Bonds7

About N-[(2S)-2-(4-methoxyphenyl)-2-piperidin-1-ium-1-ylethyl]-2-(4-oxo-3H-phthalazin-1-yl)acetamide

N-[(2S)-2-(4-methoxyphenyl)-2-piperidin-1-ium-1-ylethyl]-2-(4-oxo-3H-phthalazin-1-yl)acetamide (PubChem CID 9269367) has the molecular formula C24H29N4O3+ and a molecular weight of 421.52 g/mol. Its IUPAC name is N-[(2S)-2-(4-methoxyphenyl)-2-piperidin-1-ium-1-ylethyl]-2-(4-oxo-3H-phthalazin-1-yl)acetamide.

Molecular Properties

Compound NameN-[(2S)-2-(4-methoxyphenyl)-2-piperidin-1-ium-1-ylethyl]-2-(4-oxo-3H-phthalazin-1-yl)acetamide
PubChem CID9269367
Molecular FormulaC24H29N4O3+
Molecular Weight421.52 g/mol
Exact Mass421.22
IUPAC NameN-[(2S)-2-(4-methoxyphenyl)-2-piperidin-1-ium-1-ylethyl]-2-(4-oxo-3H-phthalazin-1-yl)acetamide
SMILESCOc1ccc([C@@H](CNC(=O)Cc2n[nH]c(=O)c3ccccc23)[NH+]2CCCCC2)cc1
InChIInChI=1S/C24H28N4O3/c1-31-18-11-9-17(10-12-18)22(28-13-5-2-6-14-28)16-25-23(29)15-21-19-7-3-4-8-20(19)24(30)27-26-21/h3-4,7-12,22H,2,5-6,13-16H2,1H3,(H,25,29)(H,27,30)/p+1/t22-/m1/s1
InChIKeyFSAABIUWKMRSGV-JOCHJYFZSA-O
XLogP1.40
TPSA88.52 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.52
LogP ≤ 51.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

3-(1H-indol-3-yl)-N-[(2S)-2-(4-methoxyphenyl)-2-pyrrolidin-1-ium-1-ylethyl]propanamide
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N-[(2R)-2-(4-methoxyphenyl)-2-pyrrolidin-1-ium-1-ylethyl]-3-methyl-4-oxophthalazine-1-carboxamide
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CID 7594380
N-[(2R)-2-(4-methoxyphenyl)-2-pyrrolidin-1-ium-1-ylethyl]-2-naphthalen-2-yloxyacetamide
CID 7594382
2-(4-oxo-3H-phthalazin-1-yl)-N-[[2-(pyrrolidin-1-ium-1-ylmethyl)phenyl]methyl]acetamide
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N-[(2S)-2-(2-chlorophenyl)-2-(dimethylamino)ethyl]-2-(4-oxo-3H-phthalazin-1-yl)acetamide
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2-(4-oxo-3H-phthalazin-1-yl)-N-propylacetamide
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N-[1-(3-methoxy-4-propan-2-yloxyphenyl)ethyl]-2-(4-oxo-3H-phthalazin-1-yl)acetamide
CID 46432138
4-cyano-N-[(2S)-2-(4-methoxyphenyl)-2-piperidin-1-ium-1-ylethyl]benzamide
CID 2558654
2-(2-methoxyphenyl)-N-[(4-oxo-3H-phthalazin-1-yl)methyl]acetamide
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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-(4-methoxyphenyl)-2-piperidin-1-ium-1-ylethyl]-2-(4-oxo-3H-phthalazin-1-yl)acetamide?
The IUPAC name of N-[(2S)-2-(4-methoxyphenyl)-2-piperidin-1-ium-1-ylethyl]-2-(4-oxo-3H-phthalazin-1-yl)acetamide (CID 9269367) is N-[(2S)-2-(4-methoxyphenyl)-2-piperidin-1-ium-1-ylethyl]-2-(4-oxo-3H-phthalazin-1-yl)acetamide.
What is the SMILES notation for N-[(2S)-2-(4-methoxyphenyl)-2-piperidin-1-ium-1-ylethyl]-2-(4-oxo-3H-phthalazin-1-yl)acetamide?
The canonical SMILES for N-[(2S)-2-(4-methoxyphenyl)-2-piperidin-1-ium-1-ylethyl]-2-(4-oxo-3H-phthalazin-1-yl)acetamide is COc1ccc([C@@H](CNC(=O)Cc2n[nH]c(=O)c3ccccc23)[NH+]2CCCCC2)cc1.
What is the InChIKey of N-[(2S)-2-(4-methoxyphenyl)-2-piperidin-1-ium-1-ylethyl]-2-(4-oxo-3H-phthalazin-1-yl)acetamide?
The InChIKey is FSAABIUWKMRSGV-JOCHJYFZSA-O. The full InChI is InChI=1S/C24H28N4O3/c1-31-18-11-9-17(10-12-18)22(28-13-5-2-6-14-28)16-25-23(29)15-21-19-7-3-4-8-20(19)24(30)27-26-21/h3-4,7-12,22H,2,5-6,13-16H2,1H3,(H,25,29)(H,27,30)/p+1/t22-/m1/s1.
What are the key properties of N-[(2S)-2-(4-methoxyphenyl)-2-piperidin-1-ium-1-ylethyl]-2-(4-oxo-3H-phthalazin-1-yl)acetamide?
N-[(2S)-2-(4-methoxyphenyl)-2-piperidin-1-ium-1-ylethyl]-2-(4-oxo-3H-phthalazin-1-yl)acetamide has a molecular weight of 421.52 g/mol, XLogP of 1.40, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-2-(4-methoxyphenyl)-2-piperidin-1-ium-1-ylethyl]-2-(4-oxo-3H-phthalazin-1-yl)acetamide is sourced from PubChem (CID 9269367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).