[(3R)-4-[4-[4-(2-hydroxyethyl)phenyl]phthalazin-1-yl]-3-methylpiperazin-1-yl]-phenylmethanone;4-methylbenzenesulfonic acid;[(3R)-3-methyl-4-[4-[4-[2-(oxan-2-yloxy)ethyl]phenyl]phthalazin-1-yl]piperazin-1-yl]-phenylmethanone

C68H72N8O8S — CID 159513814

IUPAC[(3R)-4-[4-[4-(2-hydroxyethyl)phenyl]phthalazin-1-yl]-3-methylpiperazin-1-yl]-phenylmethanone;4-methylbenzenesulfonic acid;[(3R)-3-methyl-4-[4-[4-[2-(oxan-2-yloxy)ethyl]phenyl]phthalazin-1-yl]piperazin-1-yl]-phenylmethanone
SMILESC[C@@H]1CN(C(=O)c2ccccc2)CCN1c1nnc(-c2ccc(CCO)cc2)c2ccccc12.C[C@@H]1CN(C(=O)c2ccccc2)CCN1c1nnc(-c2ccc(CCOC3CCCCO3)cc2)c2ccccc12.Cc1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C33H36N4O3.C28H28N4O2.C7H8O3S/c1-24-23-36(33(38)27-9-3-2-4-10-27)19-20-37(24)32-29-12-6-5-11-28(29)31(34-35-32)26-16-14-25(15-17-26)18-22-40-30-13-7-8-21-39-30;1-20-19-31(28(34)23-7-3-2-4-8-23)16-17-32(20)27-25-10-6-5-9-24(25)26(29-30-27)22-13-11-21(12-14-22)15-18-33;1-6-2-4-7(5-3-6)11(8,9)10/h2-6,9-12,14-17,24,30H,7-8,13,18-23H2,1H3;2-14,20,33H,15-19H2,1H3;2-5H,1H3,(H,8,9,10)/t24-,30?;20-;/m11./s1
InChIKeyAMUYQKSFDFQPGJ-SZPIZARTSA-N
MW1161.44 g/mol
LogP11.16
Rot. Bonds13

About [(3R)-4-[4-[4-(2-hydroxyethyl)phenyl]phthalazin-1-yl]-3-methylpiperazin-1-yl]-phenylmethanone;4-methylbenzenesulfonic acid;[(3R)-3-methyl-4-[4-[4-[2-(oxan-2-yloxy)ethyl]phenyl]phthalazin-1-yl]piperazin-1-yl]-phenylmethanone

[(3R)-4-[4-[4-(2-hydroxyethyl)phenyl]phthalazin-1-yl]-3-methylpiperazin-1-yl]-phenylmethanone;4-methylbenzenesulfonic acid;[(3R)-3-methyl-4-[4-[4-[2-(oxan-2-yloxy)ethyl]phenyl]phthalazin-1-yl]piperazin-1-yl]-phenylmethanone (PubChem CID 159513814) has the molecular formula C68H72N8O8S and a molecular weight of 1161.44 g/mol. Its IUPAC name is [(3R)-4-[4-[4-(2-hydroxyethyl)phenyl]phthalazin-1-yl]-3-methylpiperazin-1-yl]-phenylmethanone;4-methylbenzenesulfonic acid;[(3R)-3-methyl-4-[4-[4-[2-(oxan-2-yloxy)ethyl]phenyl]phthalazin-1-yl]piperazin-1-yl]-phenylmethanone.

Molecular Properties

Compound Name[(3R)-4-[4-[4-(2-hydroxyethyl)phenyl]phthalazin-1-yl]-3-methylpiperazin-1-yl]-phenylmethanone;4-methylbenzenesulfonic acid;[(3R)-3-methyl-4-[4-[4-[2-(oxan-2-yloxy)ethyl]phenyl]phthalazin-1-yl]piperazin-1-yl]-phenylmethanone
PubChem CID159513814
Molecular FormulaC68H72N8O8S
Molecular Weight1161.44 g/mol
Exact Mass1160.52
IUPAC Name[(3R)-4-[4-[4-(2-hydroxyethyl)phenyl]phthalazin-1-yl]-3-methylpiperazin-1-yl]-phenylmethanone;4-methylbenzenesulfonic acid;[(3R)-3-methyl-4-[4-[4-[2-(oxan-2-yloxy)ethyl]phenyl]phthalazin-1-yl]piperazin-1-yl]-phenylmethanone
SMILESC[C@@H]1CN(C(=O)c2ccccc2)CCN1c1nnc(-c2ccc(CCO)cc2)c2ccccc12.C[C@@H]1CN(C(=O)c2ccccc2)CCN1c1nnc(-c2ccc(CCOC3CCCCO3)cc2)c2ccccc12.Cc1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C33H36N4O3.C28H28N4O2.C7H8O3S/c1-24-23-36(33(38)27-9-3-2-4-10-27)19-20-37(24)32-29-12-6-5-11-28(29)31(34-35-32)26-16-14-25(15-17-26)18-22-40-30-13-7-8-21-39-30;1-20-19-31(28(34)23-7-3-2-4-8-23)16-17-32(20)27-25-10-6-5-9-24(25)26(29-30-27)22-13-11-21(12-14-22)15-18-33;1-6-2-4-7(5-3-6)11(8,9)10/h2-6,9-12,14-17,24,30H,7-8,13,18-23H2,1H3;2-14,20,33H,15-19H2,1H3;2-5H,1H3,(H,8,9,10)/t24-,30?;20-;/m11./s1
InChIKeyAMUYQKSFDFQPGJ-SZPIZARTSA-N
XLogP11.16
TPSA191.72 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds13
Heavy Atoms85
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001161.44
LogP ≤ 511.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze [(3R)-4-[4-[4-(2-hydroxyethyl)phenyl]phthalazin-1-yl]-3-methylpiperazin-1-yl]-phenylmethanone;4-methylbenzenesulfonic acid;[(3R)-3-methyl-4-[4-[4-[2-(oxan-2-yloxy)ethyl]phenyl]phthalazin-1-yl]piperazin-1-yl]-phenylmethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3R)-4-[4-[4-(2-hydroxyethyl)phenyl]phthalazin-1-yl]-3-methylpiperazin-1-yl]-phenylmethanone;4-methylbenzenesulfonic acid;[(3R)-3-methyl-4-[4-[4-[2-(oxan-2-yloxy)ethyl]phenyl]phthalazin-1-yl]piperazin-1-yl]-phenylmethanone?
The IUPAC name of [(3R)-4-[4-[4-(2-hydroxyethyl)phenyl]phthalazin-1-yl]-3-methylpiperazin-1-yl]-phenylmethanone;4-methylbenzenesulfonic acid;[(3R)-3-methyl-4-[4-[4-[2-(oxan-2-yloxy)ethyl]phenyl]phthalazin-1-yl]piperazin-1-yl]-phenylmethanone (CID 159513814) is [(3R)-4-[4-[4-(2-hydroxyethyl)phenyl]phthalazin-1-yl]-3-methylpiperazin-1-yl]-phenylmethanone;4-methylbenzenesulfonic acid;[(3R)-3-methyl-4-[4-[4-[2-(oxan-2-yloxy)ethyl]phenyl]phthalazin-1-yl]piperazin-1-yl]-phenylmethanone.
What is the SMILES notation for [(3R)-4-[4-[4-(2-hydroxyethyl)phenyl]phthalazin-1-yl]-3-methylpiperazin-1-yl]-phenylmethanone;4-methylbenzenesulfonic acid;[(3R)-3-methyl-4-[4-[4-[2-(oxan-2-yloxy)ethyl]phenyl]phthalazin-1-yl]piperazin-1-yl]-phenylmethanone?
The canonical SMILES for [(3R)-4-[4-[4-(2-hydroxyethyl)phenyl]phthalazin-1-yl]-3-methylpiperazin-1-yl]-phenylmethanone;4-methylbenzenesulfonic acid;[(3R)-3-methyl-4-[4-[4-[2-(oxan-2-yloxy)ethyl]phenyl]phthalazin-1-yl]piperazin-1-yl]-phenylmethanone is C[C@@H]1CN(C(=O)c2ccccc2)CCN1c1nnc(-c2ccc(CCO)cc2)c2ccccc12.C[C@@H]1CN(C(=O)c2ccccc2)CCN1c1nnc(-c2ccc(CCOC3CCCCO3)cc2)c2ccccc12.Cc1ccc(S(=O)(=O)O)cc1.
What is the InChIKey of [(3R)-4-[4-[4-(2-hydroxyethyl)phenyl]phthalazin-1-yl]-3-methylpiperazin-1-yl]-phenylmethanone;4-methylbenzenesulfonic acid;[(3R)-3-methyl-4-[4-[4-[2-(oxan-2-yloxy)ethyl]phenyl]phthalazin-1-yl]piperazin-1-yl]-phenylmethanone?
The InChIKey is AMUYQKSFDFQPGJ-SZPIZARTSA-N. The full InChI is InChI=1S/C33H36N4O3.C28H28N4O2.C7H8O3S/c1-24-23-36(33(38)27-9-3-2-4-10-27)19-20-37(24)32-29-12-6-5-11-28(29)31(34-35-32)26-16-14-25(15-17-26)18-22-40-30-13-7-8-21-39-30;1-20-19-31(28(34)23-7-3-2-4-8-23)16-17-32(20)27-25-10-6-5-9-24(25)26(29-30-27)22-13-11-21(12-14-22)15-18-33;1-6-2-4-7(5-3-6)11(8,9)10/h2-6,9-12,14-17,24,30H,7-8,13,18-23H2,1H3;2-14,20,33H,15-19H2,1H3;2-5H,1H3,(H,8,9,10)/t24-,30?;20-;/m11./s1.
What are the key properties of [(3R)-4-[4-[4-(2-hydroxyethyl)phenyl]phthalazin-1-yl]-3-methylpiperazin-1-yl]-phenylmethanone;4-methylbenzenesulfonic acid;[(3R)-3-methyl-4-[4-[4-[2-(oxan-2-yloxy)ethyl]phenyl]phthalazin-1-yl]piperazin-1-yl]-phenylmethanone?
[(3R)-4-[4-[4-(2-hydroxyethyl)phenyl]phthalazin-1-yl]-3-methylpiperazin-1-yl]-phenylmethanone;4-methylbenzenesulfonic acid;[(3R)-3-methyl-4-[4-[4-[2-(oxan-2-yloxy)ethyl]phenyl]phthalazin-1-yl]piperazin-1-yl]-phenylmethanone has a molecular weight of 1161.44 g/mol, XLogP of 11.16, 13 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-4-[4-[4-(2-hydroxyethyl)phenyl]phthalazin-1-yl]-3-methylpiperazin-1-yl]-phenylmethanone;4-methylbenzenesulfonic acid;[(3R)-3-methyl-4-[4-[4-[2-(oxan-2-yloxy)ethyl]phenyl]phthalazin-1-yl]piperazin-1-yl]-phenylmethanone is sourced from PubChem (CID 159513814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).