(4aS,8aR)-2-[1-[(2R)-2-amino-3-phenylpropanoyl]piperidin-4-yl]-4-(3,4-dimethoxyphenyl)-4a,5,6,7,8,8a-hexahydrophthalazin-1-one;hydrochloride

C30H39ClN4O4 — CID 71118660

About (4aS,8aR)-2-[1-[(2R)-2-amino-3-phenylpropanoyl]piperidin-4-yl]-4-(3,4-dimethoxyphenyl)-4a,5,6,7,8,8a-hexahydrophthalazin-1-one;hydrochloride

(4aS,8aR)-2-[1-[(2R)-2-amino-3-phenylpropanoyl]piperidin-4-yl]-4-(3,4-dimethoxyphenyl)-4a,5,6,7,8,8a-hexahydrophthalazin-1-one;hydrochloride (PubChem CID 71118660) has the molecular formula C30H39ClN4O4 and a molecular weight of 555.12 g/mol. Its IUPAC name is (4aS,8aR)-2-[1-[(2R)-2-amino-3-phenylpropanoyl]piperidin-4-yl]-4-(3,4-dimethoxyphenyl)-4a,5,6,7,8,8a-hexahydrophthalazin-1-one;hydrochloride.

Molecular Properties

• Compound Name: (4aS,8aR)-2-[1-[(2R)-2-amino-3-phenylpropanoyl]piperidin-4-yl]-4-(3,4-dimethoxyphenyl)-4a,5,6,7,8,8a-hexahydrophthalazin-1-one;hydrochloride
• PubChem CID: 71118660
• Molecular Formula: C30H39ClN4O4
• Molecular Weight: 555.12 g/mol
• Exact Mass: 554.27
• IUPAC Name: (4aS,8aR)-2-[1-[(2R)-2-amino-3-phenylpropanoyl]piperidin-4-yl]-4-(3,4-dimethoxyphenyl)-4a,5,6,7,8,8a-hexahydrophthalazin-1-one;hydrochloride
• SMILES: COc1ccc(C2=NN(C3CCN(C(=O)[C@H](N)Cc4ccccc4)CC3)C(=O)[C@@H]3CCCC[C@H]23)cc1OC.Cl
• InChI: InChI=1S/C30H38N4O4.ClH/c1-37-26-13-12-21(19-27(26)38-2)28-23-10-6-7-11-24(23)29(35)34(32-28)22-14-16-33(17-15-22)30(36)25(31)18-20-8-4-3-5-9-20;/h3-5,8-9,12-13,19,22-25H,6-7,10-11,14-18,31H2,1-2H3;1H/t23-,24+,25+;/m0./s1
• InChIKey: DHSOIRXRRCMXNA-UTXSYOJYSA-N
• XLogP: 4.04
• TPSA: 97.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	555.12
LogP ≤ 5	4.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (4aS,8aR)-2-[1-[(2R)-2-amino-3-phenylpropanoyl]piperidin-4-yl]-4-(3,4-dimethoxyphenyl)-4a,5,6,7,8,8a-hexahydrophthalazin-1-one;hydrochloride?

The IUPAC name of (4aS,8aR)-2-[1-[(2R)-2-amino-3-phenylpropanoyl]piperidin-4-yl]-4-(3,4-dimethoxyphenyl)-4a,5,6,7,8,8a-hexahydrophthalazin-1-one;hydrochloride (CID 71118660) is (4aS,8aR)-2-[1-[(2R)-2-amino-3-phenylpropanoyl]piperidin-4-yl]-4-(3,4-dimethoxyphenyl)-4a,5,6,7,8,8a-hexahydrophthalazin-1-one;hydrochloride.

What is the SMILES notation for (4aS,8aR)-2-[1-[(2R)-2-amino-3-phenylpropanoyl]piperidin-4-yl]-4-(3,4-dimethoxyphenyl)-4a,5,6,7,8,8a-hexahydrophthalazin-1-one;hydrochloride?

The canonical SMILES for (4aS,8aR)-2-[1-[(2R)-2-amino-3-phenylpropanoyl]piperidin-4-yl]-4-(3,4-dimethoxyphenyl)-4a,5,6,7,8,8a-hexahydrophthalazin-1-one;hydrochloride is COc1ccc(C2=NN(C3CCN(C(=O)[C@H](N)Cc4ccccc4)CC3)C(=O)[C@@H]3CCCC[C@H]23)cc1OC.Cl.

What is the InChIKey of (4aS,8aR)-2-[1-[(2R)-2-amino-3-phenylpropanoyl]piperidin-4-yl]-4-(3,4-dimethoxyphenyl)-4a,5,6,7,8,8a-hexahydrophthalazin-1-one;hydrochloride?

The InChIKey is DHSOIRXRRCMXNA-UTXSYOJYSA-N. The full InChI is InChI=1S/C30H38N4O4.ClH/c1-37-26-13-12-21(19-27(26)38-2)28-23-10-6-7-11-24(23)29(35)34(32-28)22-14-16-33(17-15-22)30(36)25(31)18-20-8-4-3-5-9-20;/h3-5,8-9,12-13,19,22-25H,6-7,10-11,14-18,31H2,1-2H3;1H/t23-,24+,25+;/m0./s1.

What are the key properties of (4aS,8aR)-2-[1-[(2R)-2-amino-3-phenylpropanoyl]piperidin-4-yl]-4-(3,4-dimethoxyphenyl)-4a,5,6,7,8,8a-hexahydrophthalazin-1-one;hydrochloride?

(4aS,8aR)-2-[1-[(2R)-2-amino-3-phenylpropanoyl]piperidin-4-yl]-4-(3,4-dimethoxyphenyl)-4a,5,6,7,8,8a-hexahydrophthalazin-1-one;hydrochloride has a molecular weight of 555.12 g/mol, XLogP of 4.04, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4aS,8aR)-2-[1-[(2R)-2-amino-3-phenylpropanoyl]piperidin-4-yl]-4-(3,4-dimethoxyphenyl)-4a,5,6,7,8,8a-hexahydrophthalazin-1-one;hydrochloride is sourced from PubChem (CID 71118660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).