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

C36H48N4O6 — CID 86717175

IUPACtert-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
SMILESCOc1ccc(C2=NN(C3CCN(C(=O)[C@H](Cc4cccc(C)c4)NC(=O)OC(C)(C)C)CC3)C(=O)[C@@H]3CCCC[C@H]23)cc1OC
InChIInChI=1S/C36H48N4O6/c1-23-10-9-11-24(20-23)21-29(37-35(43)46-36(2,3)4)34(42)39-18-16-26(17-19-39)40-33(41)28-13-8-7-12-27(28)32(38-40)25-14-15-30(44-5)31(22-25)45-6/h9-11,14-15,20,22,26-29H,7-8,12-13,16-19,21H2,1-6H3,(H,37,43)/t27-,28+,29-/m0/s1
InChIKeyPJEDMBITTNMZPY-NHKHRBQYSA-N
MW632.80 g/mol
LogP5.49
Rot. Bonds8

About 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

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 (PubChem CID 86717175) has the molecular formula C36H48N4O6 and a molecular weight of 632.80 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID86717175
Molecular FormulaC36H48N4O6
Molecular Weight632.80 g/mol
Exact Mass632.36
IUPAC Nametert-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
SMILESCOc1ccc(C2=NN(C3CCN(C(=O)[C@H](Cc4cccc(C)c4)NC(=O)OC(C)(C)C)CC3)C(=O)[C@@H]3CCCC[C@H]23)cc1OC
InChIInChI=1S/C36H48N4O6/c1-23-10-9-11-24(20-23)21-29(37-35(43)46-36(2,3)4)34(42)39-18-16-26(17-19-39)40-33(41)28-13-8-7-12-27(28)32(38-40)25-14-15-30(44-5)31(22-25)45-6/h9-11,14-15,20,22,26-29H,7-8,12-13,16-19,21H2,1-6H3,(H,37,43)/t27-,28+,29-/m0/s1
InChIKeyPJEDMBITTNMZPY-NHKHRBQYSA-N
XLogP5.49
TPSA109.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.80
LogP ≤ 55.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 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 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
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-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamate
CID 86717216
[(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
tert-butyl N-[(2R)-1-[4-[(4aS,8aR)-4-(3,4-dimethoxyphenyl)-1-oxo-4a,5,6,7,8,8a-hexahydrophthalazin-2-yl]piperidin-1-yl]-3-(1-methylindol-3-yl)-1-oxopropan-2-yl]carbamate
CID 86717220
[(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
tert-butyl N-[(2S)-1-[4-[3-(3,4-dimethoxyphenyl)-5,5-dimethyl-6-oxo-4H-pyridazin-1-yl]piperidin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 86717235
(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
(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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1ccc(C2=NN(C3CCN(C(=O)[C@H](Cc4cccc(C)c4)NC(=O)OC(C)(C)C)CC3)C(=O)[C@@H]3CCCC[C@H]23)cc1OC.
What is the InChIKey of 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?
The InChIKey is PJEDMBITTNMZPY-NHKHRBQYSA-N. The full InChI is InChI=1S/C36H48N4O6/c1-23-10-9-11-24(20-23)21-29(37-35(43)46-36(2,3)4)34(42)39-18-16-26(17-19-39)40-33(41)28-13-8-7-12-27(28)32(38-40)25-14-15-30(44-5)31(22-25)45-6/h9-11,14-15,20,22,26-29H,7-8,12-13,16-19,21H2,1-6H3,(H,37,43)/t27-,28+,29-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 632.80 g/mol, XLogP of 5.49, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 86717175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).