4-[4-(3-methoxyphenyl)piperazin-1-yl]-N-[2-[(2R)-1-methylpyrrolidin-2-yl]ethyl]phthalazine-1-carboxamide

C27H34N6O2 — CID 93009657

IUPAC4-[4-(3-methoxyphenyl)piperazin-1-yl]-N-[2-[(2R)-1-methylpyrrolidin-2-yl]ethyl]phthalazine-1-carboxamide
SMILESCOc1cccc(N2CCN(c3nnc(C(=O)NCC[C@H]4CCCN4C)c4ccccc34)CC2)c1
InChIInChI=1S/C27H34N6O2/c1-31-14-6-8-20(31)12-13-28-27(34)25-23-10-3-4-11-24(23)26(30-29-25)33-17-15-32(16-18-33)21-7-5-9-22(19-21)35-2/h3-5,7,9-11,19-20H,6,8,12-18H2,1-2H3,(H,28,34)/t20-/m1/s1
InChIKeyYTBGLJSLCYGHKJ-HXUWFJFHSA-N
MW474.61 g/mol
LogP3.18
Rot. Bonds7

About 4-[4-(3-methoxyphenyl)piperazin-1-yl]-N-[2-[(2R)-1-methylpyrrolidin-2-yl]ethyl]phthalazine-1-carboxamide

4-[4-(3-methoxyphenyl)piperazin-1-yl]-N-[2-[(2R)-1-methylpyrrolidin-2-yl]ethyl]phthalazine-1-carboxamide (PubChem CID 93009657) has the molecular formula C27H34N6O2 and a molecular weight of 474.61 g/mol. Its IUPAC name is 4-[4-(3-methoxyphenyl)piperazin-1-yl]-N-[2-[(2R)-1-methylpyrrolidin-2-yl]ethyl]phthalazine-1-carboxamide.

Molecular Properties

Compound Name4-[4-(3-methoxyphenyl)piperazin-1-yl]-N-[2-[(2R)-1-methylpyrrolidin-2-yl]ethyl]phthalazine-1-carboxamide
PubChem CID93009657
Molecular FormulaC27H34N6O2
Molecular Weight474.61 g/mol
Exact Mass474.27
IUPAC Name4-[4-(3-methoxyphenyl)piperazin-1-yl]-N-[2-[(2R)-1-methylpyrrolidin-2-yl]ethyl]phthalazine-1-carboxamide
SMILESCOc1cccc(N2CCN(c3nnc(C(=O)NCC[C@H]4CCCN4C)c4ccccc34)CC2)c1
InChIInChI=1S/C27H34N6O2/c1-31-14-6-8-20(31)12-13-28-27(34)25-23-10-3-4-11-24(23)26(30-29-25)33-17-15-32(16-18-33)21-7-5-9-22(19-21)35-2/h3-5,7,9-11,19-20H,6,8,12-18H2,1-2H3,(H,28,34)/t20-/m1/s1
InChIKeyYTBGLJSLCYGHKJ-HXUWFJFHSA-N
XLogP3.18
TPSA73.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.61
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[4-[4-(3-methoxyphenyl)piperazin-1-yl]phthalazin-1-yl]-pyrrolidin-1-ylmethanone
CID 42691115
4-[4-(3-methoxyphenyl)piperazin-1-yl]-N-morpholin-4-ylphthalazine-1-carboxamide
CID 42691125
[4-[4-(3-methoxyphenyl)piperazin-1-yl]phthalazin-1-yl]-(4-methylpiperazin-1-yl)methanone
CID 42691138
N-[2-(dimethylamino)ethyl]-4-[4-(4-methoxyphenyl)piperazin-1-yl]phthalazine-1-carboxamide
CID 42690891
4-[4-(3-chlorophenyl)piperazin-1-yl]-N-cyclopropylphthalazine-1-carboxamide
CID 42690921
N-[(3-fluorophenyl)methyl]-4-[4-(4-methoxyphenyl)piperazin-1-yl]phthalazine-1-carboxamide
CID 42690905
4-[4-(2-fluorophenyl)piperazin-1-yl]-N-(3-methoxyphenyl)phthalazine-1-carboxamide
CID 42690680
N-[2-(1-methylpyrrolidin-2-yl)ethyl]benzamide
CID 70840667
4-[4-(3,4-dichlorophenyl)piperazin-1-yl]-N-(4-methoxyphenyl)phthalazine-1-carboxamide
CID 42878384
N-[2-(1-methylpyrrolidin-2-yl)ethyl]-4-oxo-1H-cinnoline-3-carboxamide
CID 21241423
2-(3-methoxyphenyl)-N-[2-[(2R)-1-methylpyrrolidin-2-yl]ethyl]-1,3-benzoxazole-6-carboxamide
CID 26324000
4-[4-(2-chlorophenyl)piperazin-1-yl]-N-(2-methoxyethyl)phthalazine-1-carboxamide
CID 42690850

Frequently Asked Questions

What is the IUPAC name of 4-[4-(3-methoxyphenyl)piperazin-1-yl]-N-[2-[(2R)-1-methylpyrrolidin-2-yl]ethyl]phthalazine-1-carboxamide?
The IUPAC name of 4-[4-(3-methoxyphenyl)piperazin-1-yl]-N-[2-[(2R)-1-methylpyrrolidin-2-yl]ethyl]phthalazine-1-carboxamide (CID 93009657) is 4-[4-(3-methoxyphenyl)piperazin-1-yl]-N-[2-[(2R)-1-methylpyrrolidin-2-yl]ethyl]phthalazine-1-carboxamide.
What is the SMILES notation for 4-[4-(3-methoxyphenyl)piperazin-1-yl]-N-[2-[(2R)-1-methylpyrrolidin-2-yl]ethyl]phthalazine-1-carboxamide?
The canonical SMILES for 4-[4-(3-methoxyphenyl)piperazin-1-yl]-N-[2-[(2R)-1-methylpyrrolidin-2-yl]ethyl]phthalazine-1-carboxamide is COc1cccc(N2CCN(c3nnc(C(=O)NCC[C@H]4CCCN4C)c4ccccc34)CC2)c1.
What is the InChIKey of 4-[4-(3-methoxyphenyl)piperazin-1-yl]-N-[2-[(2R)-1-methylpyrrolidin-2-yl]ethyl]phthalazine-1-carboxamide?
The InChIKey is YTBGLJSLCYGHKJ-HXUWFJFHSA-N. The full InChI is InChI=1S/C27H34N6O2/c1-31-14-6-8-20(31)12-13-28-27(34)25-23-10-3-4-11-24(23)26(30-29-25)33-17-15-32(16-18-33)21-7-5-9-22(19-21)35-2/h3-5,7,9-11,19-20H,6,8,12-18H2,1-2H3,(H,28,34)/t20-/m1/s1.
What are the key properties of 4-[4-(3-methoxyphenyl)piperazin-1-yl]-N-[2-[(2R)-1-methylpyrrolidin-2-yl]ethyl]phthalazine-1-carboxamide?
4-[4-(3-methoxyphenyl)piperazin-1-yl]-N-[2-[(2R)-1-methylpyrrolidin-2-yl]ethyl]phthalazine-1-carboxamide has a molecular weight of 474.61 g/mol, XLogP of 3.18, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(3-methoxyphenyl)piperazin-1-yl]-N-[2-[(2R)-1-methylpyrrolidin-2-yl]ethyl]phthalazine-1-carboxamide is sourced from PubChem (CID 93009657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).