methyl (4aS,8aR)-6-(benzylamino)-2-[(2-methylpropan-2-yl)oxy]-1-(oxomethylidene)-4,4a,5,6,7,8-hexahydro-3H-isoquinoline-8a-carboxylate

C23H32N2O4 — CID 143776857

IUPACmethyl (4aS,8aR)-6-(benzylamino)-2-[(2-methylpropan-2-yl)oxy]-1-(oxomethylidene)-4,4a,5,6,7,8-hexahydro-3H-isoquinoline-8a-carboxylate
SMILESCOC(=O)[C@]12CCC(NCc3ccccc3)C[C@@H]1CCN(OC(C)(C)C)C2=C=O
InChIInChI=1S/C23H32N2O4/c1-22(2,3)29-25-13-11-18-14-19(24-15-17-8-6-5-7-9-17)10-12-23(18,20(25)16-26)21(27)28-4/h5-9,18-19,24H,10-15H2,1-4H3/t18-,19?,23+/m0/s1
InChIKeyBQEMWTYGXWXLRK-IZUFOGEXSA-N
MW400.52 g/mol
LogP3.26
Rot. Bonds5

About methyl (4aS,8aR)-6-(benzylamino)-2-[(2-methylpropan-2-yl)oxy]-1-(oxomethylidene)-4,4a,5,6,7,8-hexahydro-3H-isoquinoline-8a-carboxylate

methyl (4aS,8aR)-6-(benzylamino)-2-[(2-methylpropan-2-yl)oxy]-1-(oxomethylidene)-4,4a,5,6,7,8-hexahydro-3H-isoquinoline-8a-carboxylate (PubChem CID 143776857) has the molecular formula C23H32N2O4 and a molecular weight of 400.52 g/mol. Its IUPAC name is methyl (4aS,8aR)-6-(benzylamino)-2-[(2-methylpropan-2-yl)oxy]-1-(oxomethylidene)-4,4a,5,6,7,8-hexahydro-3H-isoquinoline-8a-carboxylate.

Molecular Properties

Compound Namemethyl (4aS,8aR)-6-(benzylamino)-2-[(2-methylpropan-2-yl)oxy]-1-(oxomethylidene)-4,4a,5,6,7,8-hexahydro-3H-isoquinoline-8a-carboxylate
PubChem CID143776857
Molecular FormulaC23H32N2O4
Molecular Weight400.52 g/mol
Exact Mass400.24
IUPAC Namemethyl (4aS,8aR)-6-(benzylamino)-2-[(2-methylpropan-2-yl)oxy]-1-(oxomethylidene)-4,4a,5,6,7,8-hexahydro-3H-isoquinoline-8a-carboxylate
SMILESCOC(=O)[C@]12CCC(NCc3ccccc3)C[C@@H]1CCN(OC(C)(C)C)C2=C=O
InChIInChI=1S/C23H32N2O4/c1-22(2,3)29-25-13-11-18-14-19(24-15-17-8-6-5-7-9-17)10-12-23(18,20(25)16-26)21(27)28-4/h5-9,18-19,24H,10-15H2,1-4H3/t18-,19?,23+/m0/s1
InChIKeyBQEMWTYGXWXLRK-IZUFOGEXSA-N
XLogP3.26
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.52
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ketene', 'substructure': 'N/A'}

Analyze methyl (4aS,8aR)-6-(benzylamino)-2-[(2-methylpropan-2-yl)oxy]-1-(oxomethylidene)-4,4a,5,6,7,8-hexahydro-3H-isoquinoline-8a-carboxylate with MolForge

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Related Compounds

[4-(benzylamino)-2-ethylpiperidin-1-yl] 2,2-dimethylpropanoate
CID 174584882
methyl 3-(benzylamino)cyclopentane-1-carboxylate
CID 67382791
methyl (1S)-3-(benzylamino)cyclopentane-1-carboxylate
CID 54515313
tert-butyl (5R)-3-(benzylamino)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 146439320
methyl 2-oxo-1-[(1R,3S,6R)-6-phenylmethoxy-3-bicyclo[4.1.0]heptanyl]cyclopropane-1-carboxylate
CID 100959867
tert-butyl 7-(benzylamino)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 18507079
tert-butyl N-[5-(benzylamino)-2-methylcyclohexyl]carbamate
CID 68550371
ethyl 4-(benzylamino)-1-methylcyclohexane-1-carboxylate
CID 118993829
methyl 4-tert-butyl-1-(phenylmethoxymethyl)cyclohexane-1-carboxylate
CID 118337335
N-benzyl-1-methylpiperidin-4-amine
CID 1114650
methyl 4-(benzylamino)oxolane-2-carboxylate
CID 170166126
tert-butyl 4-(benzylamino)-3,3-dimethylpiperidine-1-carboxylate
CID 68939802

Frequently Asked Questions

What is the IUPAC name of methyl (4aS,8aR)-6-(benzylamino)-2-[(2-methylpropan-2-yl)oxy]-1-(oxomethylidene)-4,4a,5,6,7,8-hexahydro-3H-isoquinoline-8a-carboxylate?
The IUPAC name of methyl (4aS,8aR)-6-(benzylamino)-2-[(2-methylpropan-2-yl)oxy]-1-(oxomethylidene)-4,4a,5,6,7,8-hexahydro-3H-isoquinoline-8a-carboxylate (CID 143776857) is methyl (4aS,8aR)-6-(benzylamino)-2-[(2-methylpropan-2-yl)oxy]-1-(oxomethylidene)-4,4a,5,6,7,8-hexahydro-3H-isoquinoline-8a-carboxylate.
What is the SMILES notation for methyl (4aS,8aR)-6-(benzylamino)-2-[(2-methylpropan-2-yl)oxy]-1-(oxomethylidene)-4,4a,5,6,7,8-hexahydro-3H-isoquinoline-8a-carboxylate?
The canonical SMILES for methyl (4aS,8aR)-6-(benzylamino)-2-[(2-methylpropan-2-yl)oxy]-1-(oxomethylidene)-4,4a,5,6,7,8-hexahydro-3H-isoquinoline-8a-carboxylate is COC(=O)[C@]12CCC(NCc3ccccc3)C[C@@H]1CCN(OC(C)(C)C)C2=C=O.
What is the InChIKey of methyl (4aS,8aR)-6-(benzylamino)-2-[(2-methylpropan-2-yl)oxy]-1-(oxomethylidene)-4,4a,5,6,7,8-hexahydro-3H-isoquinoline-8a-carboxylate?
The InChIKey is BQEMWTYGXWXLRK-IZUFOGEXSA-N. The full InChI is InChI=1S/C23H32N2O4/c1-22(2,3)29-25-13-11-18-14-19(24-15-17-8-6-5-7-9-17)10-12-23(18,20(25)16-26)21(27)28-4/h5-9,18-19,24H,10-15H2,1-4H3/t18-,19?,23+/m0/s1.
What are the key properties of methyl (4aS,8aR)-6-(benzylamino)-2-[(2-methylpropan-2-yl)oxy]-1-(oxomethylidene)-4,4a,5,6,7,8-hexahydro-3H-isoquinoline-8a-carboxylate?
methyl (4aS,8aR)-6-(benzylamino)-2-[(2-methylpropan-2-yl)oxy]-1-(oxomethylidene)-4,4a,5,6,7,8-hexahydro-3H-isoquinoline-8a-carboxylate has a molecular weight of 400.52 g/mol, XLogP of 3.26, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4aS,8aR)-6-(benzylamino)-2-[(2-methylpropan-2-yl)oxy]-1-(oxomethylidene)-4,4a,5,6,7,8-hexahydro-3H-isoquinoline-8a-carboxylate is sourced from PubChem (CID 143776857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).