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

C29H38ClN5O4 — CID 71118139

IUPAC(4aS,8aR)-2-[1-[(2S)-2-amino-3-pyridin-4-ylpropanoyl]piperidin-4-yl]-4-(3,4-dimethoxyphenyl)-4a,5,6,7,8,8a-hexahydrophthalazin-1-one;hydrochloride
SMILESCOc1ccc(C2=NN(C3CCN(C(=O)[C@@H](N)Cc4ccncc4)CC3)C(=O)[C@@H]3CCCC[C@H]23)cc1OC.Cl
InChIInChI=1S/C29H37N5O4.ClH/c1-37-25-8-7-20(18-26(25)38-2)27-22-5-3-4-6-23(22)28(35)34(32-27)21-11-15-33(16-12-21)29(36)24(30)17-19-9-13-31-14-10-19;/h7-10,13-14,18,21-24H,3-6,11-12,15-17,30H2,1-2H3;1H/t22-,23+,24-;/m0./s1
InChIKeyAMPFQYDXQDWIDT-ZPMIJRNTSA-N
MW556.11 g/mol
LogP3.43
Rot. Bonds7

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

(4aS,8aR)-2-[1-[(2S)-2-amino-3-pyridin-4-ylpropanoyl]piperidin-4-yl]-4-(3,4-dimethoxyphenyl)-4a,5,6,7,8,8a-hexahydrophthalazin-1-one;hydrochloride (PubChem CID 71118139) has the molecular formula C29H38ClN5O4 and a molecular weight of 556.11 g/mol. Its IUPAC name is (4aS,8aR)-2-[1-[(2S)-2-amino-3-pyridin-4-ylpropanoyl]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-[(2S)-2-amino-3-pyridin-4-ylpropanoyl]piperidin-4-yl]-4-(3,4-dimethoxyphenyl)-4a,5,6,7,8,8a-hexahydrophthalazin-1-one;hydrochloride
PubChem CID71118139
Molecular FormulaC29H38ClN5O4
Molecular Weight556.11 g/mol
Exact Mass555.26
IUPAC Name(4aS,8aR)-2-[1-[(2S)-2-amino-3-pyridin-4-ylpropanoyl]piperidin-4-yl]-4-(3,4-dimethoxyphenyl)-4a,5,6,7,8,8a-hexahydrophthalazin-1-one;hydrochloride
SMILESCOc1ccc(C2=NN(C3CCN(C(=O)[C@@H](N)Cc4ccncc4)CC3)C(=O)[C@@H]3CCCC[C@H]23)cc1OC.Cl
InChIInChI=1S/C29H37N5O4.ClH/c1-37-25-8-7-20(18-26(25)38-2)27-22-5-3-4-6-23(22)28(35)34(32-27)21-11-15-33(16-12-21)29(36)24(30)17-19-9-13-31-14-10-19;/h7-10,13-14,18,21-24H,3-6,11-12,15-17,30H2,1-2H3;1H/t22-,23+,24-;/m0./s1
InChIKeyAMPFQYDXQDWIDT-ZPMIJRNTSA-N
XLogP3.43
TPSA110.35 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.11
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (4aS,8aR)-2-[1-[(2S)-2-amino-3-pyridin-4-ylpropanoyl]piperidin-4-yl]-4-(3,4-dimethoxyphenyl)-4a,5,6,7,8,8a-hexahydrophthalazin-1-one;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (4aS,8aR)-2-[1-[(2S)-2-amino-3-pyridin-4-ylpropanoyl]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-[(2S)-2-amino-3-pyridin-4-ylpropanoyl]piperidin-4-yl]-4-(3,4-dimethoxyphenyl)-4a,5,6,7,8,8a-hexahydrophthalazin-1-one;hydrochloride (CID 71118139) is (4aS,8aR)-2-[1-[(2S)-2-amino-3-pyridin-4-ylpropanoyl]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-[(2S)-2-amino-3-pyridin-4-ylpropanoyl]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-[(2S)-2-amino-3-pyridin-4-ylpropanoyl]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)Cc4ccncc4)CC3)C(=O)[C@@H]3CCCC[C@H]23)cc1OC.Cl.
What is the InChIKey of (4aS,8aR)-2-[1-[(2S)-2-amino-3-pyridin-4-ylpropanoyl]piperidin-4-yl]-4-(3,4-dimethoxyphenyl)-4a,5,6,7,8,8a-hexahydrophthalazin-1-one;hydrochloride?
The InChIKey is AMPFQYDXQDWIDT-ZPMIJRNTSA-N. The full InChI is InChI=1S/C29H37N5O4.ClH/c1-37-25-8-7-20(18-26(25)38-2)27-22-5-3-4-6-23(22)28(35)34(32-27)21-11-15-33(16-12-21)29(36)24(30)17-19-9-13-31-14-10-19;/h7-10,13-14,18,21-24H,3-6,11-12,15-17,30H2,1-2H3;1H/t22-,23+,24-;/m0./s1.
What are the key properties of (4aS,8aR)-2-[1-[(2S)-2-amino-3-pyridin-4-ylpropanoyl]piperidin-4-yl]-4-(3,4-dimethoxyphenyl)-4a,5,6,7,8,8a-hexahydrophthalazin-1-one;hydrochloride?
(4aS,8aR)-2-[1-[(2S)-2-amino-3-pyridin-4-ylpropanoyl]piperidin-4-yl]-4-(3,4-dimethoxyphenyl)-4a,5,6,7,8,8a-hexahydrophthalazin-1-one;hydrochloride has a molecular weight of 556.11 g/mol, XLogP of 3.43, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,8aR)-2-[1-[(2S)-2-amino-3-pyridin-4-ylpropanoyl]piperidin-4-yl]-4-(3,4-dimethoxyphenyl)-4a,5,6,7,8,8a-hexahydrophthalazin-1-one;hydrochloride is sourced from PubChem (CID 71118139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).