[(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

C27H39N5O6 — CID 71118748

IUPAC[(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
SMILESCOc1ccc(C2=NN(C3CCN(C(=O)[C@H](CN(C)C)NC(=O)O)CC3)C(=O)[C@@H]3CCCC[C@H]23)cc1OC
InChIInChI=1S/C27H39N5O6/c1-30(2)16-21(28-27(35)36)26(34)31-13-11-18(12-14-31)32-25(33)20-8-6-5-7-19(20)24(29-32)17-9-10-22(37-3)23(15-17)38-4/h9-10,15,18-21,28H,5-8,11-14,16H2,1-4H3,(H,35,36)/t19-,20+,21-/m0/s1
InChIKeyQPGGWXWXZYQKQL-HBMCJLEFSA-N
MW529.64 g/mol
LogP2.25
Rot. Bonds8

About [(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

[(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 (PubChem CID 71118748) has the molecular formula C27H39N5O6 and a molecular weight of 529.64 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID71118748
Molecular FormulaC27H39N5O6
Molecular Weight529.64 g/mol
Exact Mass529.29
IUPAC Name[(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
SMILESCOc1ccc(C2=NN(C3CCN(C(=O)[C@H](CN(C)C)NC(=O)O)CC3)C(=O)[C@@H]3CCCC[C@H]23)cc1OC
InChIInChI=1S/C27H39N5O6/c1-30(2)16-21(28-27(35)36)26(34)31-13-11-18(12-14-31)32-25(33)20-8-6-5-7-19(20)24(29-32)17-9-10-22(37-3)23(15-17)38-4/h9-10,15,18-21,28H,5-8,11-14,16H2,1-4H3,(H,35,36)/t19-,20+,21-/m0/s1
InChIKeyQPGGWXWXZYQKQL-HBMCJLEFSA-N
XLogP2.25
TPSA124.01 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.64
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze [(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 with MolForge

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Related Compounds

[(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
[(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-[(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
[(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-[(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-[(2S)-2-aminobutanoyl]piperidin-4-yl]-4-(3,4-dimethoxyphenyl)-4a,5,6,7,8,8a-hexahydrophthalazin-1-one;hydrochloride
CID 71117961
tert-butyl N-[(2S)-1-[4-[(4aS,8aR)-4-(3,4-dimethoxyphenyl)-1-oxo-4a,5,6,7,8,8a-hexahydrophthalazin-2-yl]piperidin-1-yl]-3-cyclohexyl-1-oxopropan-2-yl]carbamate
CID 86717204
tert-butyl N-[(2S)-1-[4-[(4aS,8aR)-4-(3,4-dimethoxyphenyl)-1-oxo-4a,5,6,7,8,8a-hexahydrophthalazin-2-yl]piperidin-1-yl]-3-(3-methylphenyl)-1-oxopropan-2-yl]carbamate
CID 86717175
(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
tert-butyl N-[(2S)-1-[4-[(4aS,8aR)-4-(3,4-dimethoxyphenyl)-1-oxo-4a,5,6,7,8,8a-hexahydrophthalazin-2-yl]piperidin-1-yl]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamate
CID 86717216
(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
4-(3,4-dimethoxyphenyl)-2-(1-methylpiperidin-4-yl)-4a,5,6,7,8,8a-hexahydrophthalazin-1-one
CID 18690887

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is COc1ccc(C2=NN(C3CCN(C(=O)[C@H](CN(C)C)NC(=O)O)CC3)C(=O)[C@@H]3CCCC[C@H]23)cc1OC.
What is the InChIKey of [(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?
The InChIKey is QPGGWXWXZYQKQL-HBMCJLEFSA-N. The full InChI is InChI=1S/C27H39N5O6/c1-30(2)16-21(28-27(35)36)26(34)31-13-11-18(12-14-31)32-25(33)20-8-6-5-7-19(20)24(29-32)17-9-10-22(37-3)23(15-17)38-4/h9-10,15,18-21,28H,5-8,11-14,16H2,1-4H3,(H,35,36)/t19-,20+,21-/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 529.64 g/mol, XLogP of 2.25, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 71118748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).