[2-methoxy-5-[(4-phenylphthalazin-1-yl)amino]phenyl]-piperidin-1-ylmethanone

C27H26N4O2 — CID 6413332

IUPAC[2-methoxy-5-[(4-phenylphthalazin-1-yl)amino]phenyl]-piperidin-1-ylmethanone
SMILESCOc1ccc(Nc2nnc(-c3ccccc3)c3ccccc23)cc1C(=O)N1CCCCC1
InChIInChI=1S/C27H26N4O2/c1-33-24-15-14-20(18-23(24)27(32)31-16-8-3-9-17-31)28-26-22-13-7-6-12-21(22)25(29-30-26)19-10-4-2-5-11-19/h2,4-7,10-15,18H,3,8-9,16-17H2,1H3,(H,28,30)
InChIKeyAHQKZBVUNTZNEQ-UHFFFAOYSA-N
MW438.53 g/mol
LogP5.68
Rot. Bonds5

About [2-methoxy-5-[(4-phenylphthalazin-1-yl)amino]phenyl]-piperidin-1-ylmethanone

[2-methoxy-5-[(4-phenylphthalazin-1-yl)amino]phenyl]-piperidin-1-ylmethanone (PubChem CID 6413332) has the molecular formula C27H26N4O2 and a molecular weight of 438.53 g/mol. Its IUPAC name is [2-methoxy-5-[(4-phenylphthalazin-1-yl)amino]phenyl]-piperidin-1-ylmethanone.

Molecular Properties

Compound Name[2-methoxy-5-[(4-phenylphthalazin-1-yl)amino]phenyl]-piperidin-1-ylmethanone
PubChem CID6413332
Molecular FormulaC27H26N4O2
Molecular Weight438.53 g/mol
Exact Mass438.21
IUPAC Name[2-methoxy-5-[(4-phenylphthalazin-1-yl)amino]phenyl]-piperidin-1-ylmethanone
SMILESCOc1ccc(Nc2nnc(-c3ccccc3)c3ccccc23)cc1C(=O)N1CCCCC1
InChIInChI=1S/C27H26N4O2/c1-33-24-15-14-20(18-23(24)27(32)31-16-8-3-9-17-31)28-26-22-13-7-6-12-21(22)25(29-30-26)19-10-4-2-5-11-19/h2,4-7,10-15,18H,3,8-9,16-17H2,1H3,(H,28,30)
InChIKeyAHQKZBVUNTZNEQ-UHFFFAOYSA-N
XLogP5.68
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.53
LogP ≤ 55.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-(4-(4-(Chlorodifluoromethoxy)phenylamino)phthalazin-1-yl)benzamide
CID 5187941
2-methoxy-N-methyl-5-[(4-methylphthalazin-1-yl)amino]benzamide
CID 1394690
2-methoxy-N-methyl-5-{[4-(4-methyl-3-sulfamoylphenyl)phthalazin-1-yl]amino}benzamide
CID 1417677
5-({4-[3-(cyclohexylsulfamoyl)-4-methylphenyl]phthalazin-1-yl}amino)-2-methoxy-N-methylbenzamide
CID 6412329
N,N-Diethyl-4-[4-(4-hydroxy-phenylamino)-phthalazin-1-yl]-benzamide
CID 1386453
4-{4-[(4-Methoxyphenyl)amino]phthalazin-1-yl}benzamide
CID 1391316
5-((4-(4-Hydroxyphenyl)phthalazin-1-yl)amino)-2-methoxybenzamide
CID 1384343
4-(4-methoxyphenyl)-N-[4-methoxy-3-(1-piperidinylcarbonyl)phenyl]-1-phthalazinamine
CID 6403605
[2-Methoxy-5-[[4-(4-methylphenyl)-1-phthalazinyl]amino]phenyl]-(1-piperidinyl)methanone
CID 6407317
{4-[6-(2-Methoxy-phenyl)-pyridazin-3-ylamino]-phenyl}-morpholin-4-yl-methanone
CID 6411210
(4-(4-(4-Methoxyphenyl)phthalazin-1-yl)piperazin-1-yl)(phenyl)methanone
CID 46891044
(4-(4-(3-Methoxyphenyl)phthalazin-1-yl)piperazin-1-yl)(phenyl)methanone
CID 46891046

Frequently Asked Questions

What is the IUPAC name of [2-methoxy-5-[(4-phenylphthalazin-1-yl)amino]phenyl]-piperidin-1-ylmethanone?
The IUPAC name of [2-methoxy-5-[(4-phenylphthalazin-1-yl)amino]phenyl]-piperidin-1-ylmethanone (CID 6413332) is [2-methoxy-5-[(4-phenylphthalazin-1-yl)amino]phenyl]-piperidin-1-ylmethanone.
What is the SMILES notation for [2-methoxy-5-[(4-phenylphthalazin-1-yl)amino]phenyl]-piperidin-1-ylmethanone?
The canonical SMILES for [2-methoxy-5-[(4-phenylphthalazin-1-yl)amino]phenyl]-piperidin-1-ylmethanone is COc1ccc(Nc2nnc(-c3ccccc3)c3ccccc23)cc1C(=O)N1CCCCC1.
What is the InChIKey of [2-methoxy-5-[(4-phenylphthalazin-1-yl)amino]phenyl]-piperidin-1-ylmethanone?
The InChIKey is AHQKZBVUNTZNEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N4O2/c1-33-24-15-14-20(18-23(24)27(32)31-16-8-3-9-17-31)28-26-22-13-7-6-12-21(22)25(29-30-26)19-10-4-2-5-11-19/h2,4-7,10-15,18H,3,8-9,16-17H2,1H3,(H,28,30).
What are the key properties of [2-methoxy-5-[(4-phenylphthalazin-1-yl)amino]phenyl]-piperidin-1-ylmethanone?
[2-methoxy-5-[(4-phenylphthalazin-1-yl)amino]phenyl]-piperidin-1-ylmethanone has a molecular weight of 438.53 g/mol, XLogP of 5.68, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methoxy-5-[(4-phenylphthalazin-1-yl)amino]phenyl]-piperidin-1-ylmethanone is sourced from PubChem (CID 6413332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).