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

C25H37ClN4O4 — CID 71117961

IUPAC(4aS,8aR)-2-[1-[(2S)-2-aminobutanoyl]piperidin-4-yl]-4-(3,4-dimethoxyphenyl)-4a,5,6,7,8,8a-hexahydrophthalazin-1-one;hydrochloride
SMILESCC[C@H](N)C(=O)N1CCC(N2N=C(c3ccc(OC)c(OC)c3)[C@H]3CCCC[C@H]3C2=O)CC1.Cl
InChIInChI=1S/C25H36N4O4.ClH/c1-4-20(26)25(31)28-13-11-17(12-14-28)29-24(30)19-8-6-5-7-18(19)23(27-29)16-9-10-21(32-2)22(15-16)33-3;/h9-10,15,17-20H,4-8,11-14,26H2,1-3H3;1H/t18-,19+,20-;/m0./s1
InChIKeyAEBIIKSCGIOPAT-NJBQKBHSSA-N
MW493.05 g/mol
LogP3.21
Rot. Bonds6

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

(4aS,8aR)-2-[1-[(2S)-2-aminobutanoyl]piperidin-4-yl]-4-(3,4-dimethoxyphenyl)-4a,5,6,7,8,8a-hexahydrophthalazin-1-one;hydrochloride (PubChem CID 71117961) has the molecular formula C25H37ClN4O4 and a molecular weight of 493.05 g/mol. Its IUPAC name is (4aS,8aR)-2-[1-[(2S)-2-aminobutanoyl]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-aminobutanoyl]piperidin-4-yl]-4-(3,4-dimethoxyphenyl)-4a,5,6,7,8,8a-hexahydrophthalazin-1-one;hydrochloride
PubChem CID71117961
Molecular FormulaC25H37ClN4O4
Molecular Weight493.05 g/mol
Exact Mass492.25
IUPAC Name(4aS,8aR)-2-[1-[(2S)-2-aminobutanoyl]piperidin-4-yl]-4-(3,4-dimethoxyphenyl)-4a,5,6,7,8,8a-hexahydrophthalazin-1-one;hydrochloride
SMILESCC[C@H](N)C(=O)N1CCC(N2N=C(c3ccc(OC)c(OC)c3)[C@H]3CCCC[C@H]3C2=O)CC1.Cl
InChIInChI=1S/C25H36N4O4.ClH/c1-4-20(26)25(31)28-13-11-17(12-14-28)29-24(30)19-8-6-5-7-18(19)23(27-29)16-9-10-21(32-2)22(15-16)33-3;/h9-10,15,17-20H,4-8,11-14,26H2,1-3H3;1H/t18-,19+,20-;/m0./s1
InChIKeyAEBIIKSCGIOPAT-NJBQKBHSSA-N
XLogP3.21
TPSA97.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.05
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (4aS,8aR)-2-[1-[(2S)-2-aminobutanoyl]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-[(2R)-2-aminopropanoyl]piperidin-4-yl]-4-(3,4-dimethoxyphenyl)-4a,5,6,7,8,8a-hexahydrophthalazin-1-one;hydrochloride
CID 71118433
(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
(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
[(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
[(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
[(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
4-(3,4-dimethoxyphenyl)-2-(1-methylpiperidin-4-yl)-4a,5,6,7,8,8a-hexahydrophthalazin-1-one
CID 18690887
[(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
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
[(2R)-1-[4-[(4aR,7aS)-1-(3,4-dimethoxyphenyl)-4-oxo-5,6,7,7a-tetrahydro-4aH-cyclopenta[d]pyridazin-3-yl]piperidin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamic acid
CID 71118671

Frequently Asked Questions

What is the IUPAC name of (4aS,8aR)-2-[1-[(2S)-2-aminobutanoyl]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-aminobutanoyl]piperidin-4-yl]-4-(3,4-dimethoxyphenyl)-4a,5,6,7,8,8a-hexahydrophthalazin-1-one;hydrochloride (CID 71117961) is (4aS,8aR)-2-[1-[(2S)-2-aminobutanoyl]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-aminobutanoyl]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-aminobutanoyl]piperidin-4-yl]-4-(3,4-dimethoxyphenyl)-4a,5,6,7,8,8a-hexahydrophthalazin-1-one;hydrochloride is CC[C@H](N)C(=O)N1CCC(N2N=C(c3ccc(OC)c(OC)c3)[C@H]3CCCC[C@H]3C2=O)CC1.Cl.
What is the InChIKey of (4aS,8aR)-2-[1-[(2S)-2-aminobutanoyl]piperidin-4-yl]-4-(3,4-dimethoxyphenyl)-4a,5,6,7,8,8a-hexahydrophthalazin-1-one;hydrochloride?
The InChIKey is AEBIIKSCGIOPAT-NJBQKBHSSA-N. The full InChI is InChI=1S/C25H36N4O4.ClH/c1-4-20(26)25(31)28-13-11-17(12-14-28)29-24(30)19-8-6-5-7-18(19)23(27-29)16-9-10-21(32-2)22(15-16)33-3;/h9-10,15,17-20H,4-8,11-14,26H2,1-3H3;1H/t18-,19+,20-;/m0./s1.
What are the key properties of (4aS,8aR)-2-[1-[(2S)-2-aminobutanoyl]piperidin-4-yl]-4-(3,4-dimethoxyphenyl)-4a,5,6,7,8,8a-hexahydrophthalazin-1-one;hydrochloride?
(4aS,8aR)-2-[1-[(2S)-2-aminobutanoyl]piperidin-4-yl]-4-(3,4-dimethoxyphenyl)-4a,5,6,7,8,8a-hexahydrophthalazin-1-one;hydrochloride has a molecular weight of 493.05 g/mol, XLogP of 3.21, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,8aR)-2-[1-[(2S)-2-aminobutanoyl]piperidin-4-yl]-4-(3,4-dimethoxyphenyl)-4a,5,6,7,8,8a-hexahydrophthalazin-1-one;hydrochloride is sourced from PubChem (CID 71117961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).