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

C24H35ClN4O4 — CID 71118433

IUPAC(4aS,8aR)-2-[1-[(2R)-2-aminopropanoyl]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](C)N)CC3)C(=O)[C@@H]3CCCC[C@H]23)cc1OC.Cl
InChIInChI=1S/C24H34N4O4.ClH/c1-15(25)23(29)27-12-10-17(11-13-27)28-24(30)19-7-5-4-6-18(19)22(26-28)16-8-9-20(31-2)21(14-16)32-3;/h8-9,14-15,17-19H,4-7,10-13,25H2,1-3H3;1H/t15-,18+,19-;/m1./s1
InChIKeyPGYNPZFXGPXGCH-KZXKMFFWSA-N
MW479.02 g/mol
LogP2.82
Rot. Bonds5

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

(4aS,8aR)-2-[1-[(2R)-2-aminopropanoyl]piperidin-4-yl]-4-(3,4-dimethoxyphenyl)-4a,5,6,7,8,8a-hexahydrophthalazin-1-one;hydrochloride (PubChem CID 71118433) has the molecular formula C24H35ClN4O4 and a molecular weight of 479.02 g/mol. Its IUPAC name is (4aS,8aR)-2-[1-[(2R)-2-aminopropanoyl]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-aminopropanoyl]piperidin-4-yl]-4-(3,4-dimethoxyphenyl)-4a,5,6,7,8,8a-hexahydrophthalazin-1-one;hydrochloride
PubChem CID71118433
Molecular FormulaC24H35ClN4O4
Molecular Weight479.02 g/mol
Exact Mass478.23
IUPAC Name(4aS,8aR)-2-[1-[(2R)-2-aminopropanoyl]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](C)N)CC3)C(=O)[C@@H]3CCCC[C@H]23)cc1OC.Cl
InChIInChI=1S/C24H34N4O4.ClH/c1-15(25)23(29)27-12-10-17(11-13-27)28-24(30)19-7-5-4-6-18(19)22(26-28)16-8-9-20(31-2)21(14-16)32-3;/h8-9,14-15,17-19H,4-7,10-13,25H2,1-3H3;1H/t15-,18+,19-;/m1./s1
InChIKeyPGYNPZFXGPXGCH-KZXKMFFWSA-N
XLogP2.82
TPSA97.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.02
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Related Compounds

(4aS,8aR)-2-[1-[(2S)-2-aminobutanoyl]piperidin-4-yl]-4-(3,4-dimethoxyphenyl)-4a,5,6,7,8,8a-hexahydrophthalazin-1-one;hydrochloride
CID 71117961
[(2R)-1-[4-[(4aS,8aR)-4-(3,4-dimethoxyphenyl)-1-oxo-4a,5,6,7,8,8a-hexahydrophthalazin-2-yl]piperidin-1-yl]-1-oxopropan-2-yl]carbamic acid
CID 71118537
(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
[(2R)-1-[4-[(4aS,8aR)-4-(3,4-dimethoxyphenyl)-1-oxo-4a,5,6,7,8,8a-hexahydrophthalazin-2-yl]piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid
CID 71118366
(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
(4aS,8aR)-2-[1-[(2S)-2-amino-3-thiophen-2-ylpropanoyl]piperidin-4-yl]-4-(3,4-dimethoxyphenyl)-4a,5,6,7,8,8a-hexahydrophthalazin-1-one;hydrochloride
CID 71118193
(4aS,8aR)-2-[1-[(2R)-2-amino-3-[4-(trifluoromethyl)phenyl]propanoyl]piperidin-4-yl]-4-(3,4-dimethoxyphenyl)-4a,5,6,7,8,8a-hexahydrophthalazin-1-one
CID 71118299
4-(3,4-dimethoxyphenyl)-2-(1-methylpiperidin-4-yl)-4a,5,6,7,8,8a-hexahydrophthalazin-1-one
CID 18690887
[(2S)-1-[4-[(4aS,8aR)-4-(3,4-dimethoxyphenyl)-1-oxo-4a,5,6,7,8,8a-hexahydrophthalazin-2-yl]piperidin-1-yl]-3-(dimethylamino)-1-oxopropan-2-yl]carbamic acid
CID 71118748
[(2R)-1-[4-[(4aS,8aR)-4-(3,4-dimethoxyphenyl)-1-oxo-4a,5,6,7,8,8a-hexahydrophthalazin-2-yl]piperidin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamic acid
CID 71118512
(4aR,8aS)-4-(3,4-dimethoxyphenyl)-2-(1-methylpiperidin-4-yl)-4a,5,6,7,8,8a-hexahydrophthalazin-1-one;(E)-but-2-enedioic acid
CID 70003824
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

Frequently Asked Questions

What is the IUPAC name of (4aS,8aR)-2-[1-[(2R)-2-aminopropanoyl]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-aminopropanoyl]piperidin-4-yl]-4-(3,4-dimethoxyphenyl)-4a,5,6,7,8,8a-hexahydrophthalazin-1-one;hydrochloride (CID 71118433) is (4aS,8aR)-2-[1-[(2R)-2-aminopropanoyl]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-aminopropanoyl]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-aminopropanoyl]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](C)N)CC3)C(=O)[C@@H]3CCCC[C@H]23)cc1OC.Cl.
What is the InChIKey of (4aS,8aR)-2-[1-[(2R)-2-aminopropanoyl]piperidin-4-yl]-4-(3,4-dimethoxyphenyl)-4a,5,6,7,8,8a-hexahydrophthalazin-1-one;hydrochloride?
The InChIKey is PGYNPZFXGPXGCH-KZXKMFFWSA-N. The full InChI is InChI=1S/C24H34N4O4.ClH/c1-15(25)23(29)27-12-10-17(11-13-27)28-24(30)19-7-5-4-6-18(19)22(26-28)16-8-9-20(31-2)21(14-16)32-3;/h8-9,14-15,17-19H,4-7,10-13,25H2,1-3H3;1H/t15-,18+,19-;/m1./s1.
What are the key properties of (4aS,8aR)-2-[1-[(2R)-2-aminopropanoyl]piperidin-4-yl]-4-(3,4-dimethoxyphenyl)-4a,5,6,7,8,8a-hexahydrophthalazin-1-one;hydrochloride?
(4aS,8aR)-2-[1-[(2R)-2-aminopropanoyl]piperidin-4-yl]-4-(3,4-dimethoxyphenyl)-4a,5,6,7,8,8a-hexahydrophthalazin-1-one;hydrochloride has a molecular weight of 479.02 g/mol, XLogP of 2.82, 5 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-aminopropanoyl]piperidin-4-yl]-4-(3,4-dimethoxyphenyl)-4a,5,6,7,8,8a-hexahydrophthalazin-1-one;hydrochloride is sourced from PubChem (CID 71118433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).