2-[1-[2-(4-amino-3,5-dichlorophenyl)acetyl]piperidin-4-yl]-4-(3,4-dimethoxyphenyl)-4a,5,6,7,8,8a-hexahydrophthalazin-1-one

C29H34Cl2N4O4 — CID 11157411

IUPAC2-[1-[2-(4-amino-3,5-dichlorophenyl)acetyl]piperidin-4-yl]-4-(3,4-dimethoxyphenyl)-4a,5,6,7,8,8a-hexahydrophthalazin-1-one
SMILESCOc1ccc(C2=NN(C3CCN(C(=O)Cc4cc(Cl)c(N)c(Cl)c4)CC3)C(=O)C3CCCCC23)cc1OC
InChIInChI=1S/C29H34Cl2N4O4/c1-38-24-8-7-18(16-25(24)39-2)28-20-5-3-4-6-21(20)29(37)35(33-28)19-9-11-34(12-10-19)26(36)15-17-13-22(30)27(32)23(31)14-17/h7-8,13-14,16,19-21H,3-6,9-12,15,32H2,1-2H3
InChIKeyIYFYVESFLTVJOM-UHFFFAOYSA-N
MW573.52 g/mol
LogP5.18
Rot. Bonds6

About 2-[1-[2-(4-amino-3,5-dichlorophenyl)acetyl]piperidin-4-yl]-4-(3,4-dimethoxyphenyl)-4a,5,6,7,8,8a-hexahydrophthalazin-1-one

2-[1-[2-(4-amino-3,5-dichlorophenyl)acetyl]piperidin-4-yl]-4-(3,4-dimethoxyphenyl)-4a,5,6,7,8,8a-hexahydrophthalazin-1-one (PubChem CID 11157411) has the molecular formula C29H34Cl2N4O4 and a molecular weight of 573.52 g/mol. Its IUPAC name is 2-[1-[2-(4-amino-3,5-dichlorophenyl)acetyl]piperidin-4-yl]-4-(3,4-dimethoxyphenyl)-4a,5,6,7,8,8a-hexahydrophthalazin-1-one.

Molecular Properties

Compound Name2-[1-[2-(4-amino-3,5-dichlorophenyl)acetyl]piperidin-4-yl]-4-(3,4-dimethoxyphenyl)-4a,5,6,7,8,8a-hexahydrophthalazin-1-one
PubChem CID11157411
Molecular FormulaC29H34Cl2N4O4
Molecular Weight573.52 g/mol
Exact Mass572.20
IUPAC Name2-[1-[2-(4-amino-3,5-dichlorophenyl)acetyl]piperidin-4-yl]-4-(3,4-dimethoxyphenyl)-4a,5,6,7,8,8a-hexahydrophthalazin-1-one
SMILESCOc1ccc(C2=NN(C3CCN(C(=O)Cc4cc(Cl)c(N)c(Cl)c4)CC3)C(=O)C3CCCCC23)cc1OC
InChIInChI=1S/C29H34Cl2N4O4/c1-38-24-8-7-18(16-25(24)39-2)28-20-5-3-4-6-21(20)29(37)35(33-28)19-9-11-34(12-10-19)26(36)15-17-13-22(30)27(32)23(31)14-17/h7-8,13-14,16,19-21H,3-6,9-12,15,32H2,1-2H3
InChIKeyIYFYVESFLTVJOM-UHFFFAOYSA-N
XLogP5.18
TPSA97.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.52
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-(4-amino-3,5-dichlorophenyl)acetyl]piperidin-4-yl]-4-(3,4-dimethoxyphenyl)-4a,5,6,7,8,8a-hexahydrophthalazin-1-one?
The IUPAC name of 2-[1-[2-(4-amino-3,5-dichlorophenyl)acetyl]piperidin-4-yl]-4-(3,4-dimethoxyphenyl)-4a,5,6,7,8,8a-hexahydrophthalazin-1-one (CID 11157411) is 2-[1-[2-(4-amino-3,5-dichlorophenyl)acetyl]piperidin-4-yl]-4-(3,4-dimethoxyphenyl)-4a,5,6,7,8,8a-hexahydrophthalazin-1-one.
What is the SMILES notation for 2-[1-[2-(4-amino-3,5-dichlorophenyl)acetyl]piperidin-4-yl]-4-(3,4-dimethoxyphenyl)-4a,5,6,7,8,8a-hexahydrophthalazin-1-one?
The canonical SMILES for 2-[1-[2-(4-amino-3,5-dichlorophenyl)acetyl]piperidin-4-yl]-4-(3,4-dimethoxyphenyl)-4a,5,6,7,8,8a-hexahydrophthalazin-1-one is COc1ccc(C2=NN(C3CCN(C(=O)Cc4cc(Cl)c(N)c(Cl)c4)CC3)C(=O)C3CCCCC23)cc1OC.
What is the InChIKey of 2-[1-[2-(4-amino-3,5-dichlorophenyl)acetyl]piperidin-4-yl]-4-(3,4-dimethoxyphenyl)-4a,5,6,7,8,8a-hexahydrophthalazin-1-one?
The InChIKey is IYFYVESFLTVJOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34Cl2N4O4/c1-38-24-8-7-18(16-25(24)39-2)28-20-5-3-4-6-21(20)29(37)35(33-28)19-9-11-34(12-10-19)26(36)15-17-13-22(30)27(32)23(31)14-17/h7-8,13-14,16,19-21H,3-6,9-12,15,32H2,1-2H3.
What are the key properties of 2-[1-[2-(4-amino-3,5-dichlorophenyl)acetyl]piperidin-4-yl]-4-(3,4-dimethoxyphenyl)-4a,5,6,7,8,8a-hexahydrophthalazin-1-one?
2-[1-[2-(4-amino-3,5-dichlorophenyl)acetyl]piperidin-4-yl]-4-(3,4-dimethoxyphenyl)-4a,5,6,7,8,8a-hexahydrophthalazin-1-one has a molecular weight of 573.52 g/mol, XLogP of 5.18, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[2-(4-amino-3,5-dichlorophenyl)acetyl]piperidin-4-yl]-4-(3,4-dimethoxyphenyl)-4a,5,6,7,8,8a-hexahydrophthalazin-1-one is sourced from PubChem (CID 11157411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).