methyl 2-[(E)-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]prop-2-enoyl]-3,4-dihydro-1H-isoquinoline-4-carboxylate

C24H32N2O5 — CID 22466238

IUPACmethyl 2-[(E)-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]prop-2-enoyl]-3,4-dihydro-1H-isoquinoline-4-carboxylate
SMILESCOC(=O)C1CN(C(=O)/C=C/C2CCN(C(=O)OC(C)(C)C)CC2)Cc2ccccc21
InChIInChI=1S/C24H32N2O5/c1-24(2,3)31-23(29)25-13-11-17(12-14-25)9-10-21(27)26-15-18-7-5-6-8-19(18)20(16-26)22(28)30-4/h5-10,17,20H,11-16H2,1-4H3/b10-9+
InChIKeyLACGVTWAHFZXIE-MDZDMXLPSA-N
MW428.53 g/mol
LogP3.49
Rot. Bonds3

About methyl 2-[(E)-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]prop-2-enoyl]-3,4-dihydro-1H-isoquinoline-4-carboxylate

methyl 2-[(E)-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]prop-2-enoyl]-3,4-dihydro-1H-isoquinoline-4-carboxylate (PubChem CID 22466238) has the molecular formula C24H32N2O5 and a molecular weight of 428.53 g/mol. Its IUPAC name is methyl 2-[(E)-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]prop-2-enoyl]-3,4-dihydro-1H-isoquinoline-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-[(E)-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]prop-2-enoyl]-3,4-dihydro-1H-isoquinoline-4-carboxylate
PubChem CID22466238
Molecular FormulaC24H32N2O5
Molecular Weight428.53 g/mol
Exact Mass428.23
IUPAC Namemethyl 2-[(E)-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]prop-2-enoyl]-3,4-dihydro-1H-isoquinoline-4-carboxylate
SMILESCOC(=O)C1CN(C(=O)/C=C/C2CCN(C(=O)OC(C)(C)C)CC2)Cc2ccccc21
InChIInChI=1S/C24H32N2O5/c1-24(2,3)31-23(29)25-13-11-17(12-14-25)9-10-21(27)26-15-18-7-5-6-8-19(18)20(16-26)22(28)30-4/h5-10,17,20H,11-16H2,1-4H3/b10-9+
InChIKeyLACGVTWAHFZXIE-MDZDMXLPSA-N
XLogP3.49
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.53
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze methyl 2-[(E)-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]prop-2-enoyl]-3,4-dihydro-1H-isoquinoline-4-carboxylate with MolForge

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Related Compounds

(4S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinoline-4-carboxylic acid
CID 96968919
2-O-tert-butyl 4-O-methyl 7-iodo-3,4-dihydro-1H-isoquinoline-2,4-dicarboxylate
CID 177368518
tert-butyl (4R)-4-hydroxy-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 95735407
tert-butyl 4-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]piperidine-1-carboxylate
CID 135345221
tert-butyl 4-[bicyclo[4.2.0]octa-1,3,5-triene-7-carbonyl(methyl)amino]piperidine-1-carboxylate
CID 84584797
tert-butyl 4-(1,3-dihydroisoindole-2-carbonyl)piperidine-1-carboxylate
CID 169094693
tert-butyl 4-[(E)-3-amino-3-oxoprop-1-enyl]piperidine-1-carboxylate
CID 122714834
tert-butyl 4-[(E)-2-(2-fluorophenyl)ethenyl]piperidine-1-carboxylate
CID 59686411
tert-butyl 4-[(Z)-2-(4-methoxyphenyl)ethenyl]piperidine-1-carboxylate
CID 134385626
(2S)-2-[[(3R)-1-[(E)-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]prop-2-enoyl]piperidine-3-carbonyl]amino]-3-phenylbutanoic acid
CID 70095559
tert-butyl 2-benzyl-3,4-dihydro-1H-isoquinoline-4-carboxylate
CID 102580157
2-[(4R)-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinolin-4-yl]acetic acid
CID 67874135

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(E)-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]prop-2-enoyl]-3,4-dihydro-1H-isoquinoline-4-carboxylate?
The IUPAC name of methyl 2-[(E)-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]prop-2-enoyl]-3,4-dihydro-1H-isoquinoline-4-carboxylate (CID 22466238) is methyl 2-[(E)-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]prop-2-enoyl]-3,4-dihydro-1H-isoquinoline-4-carboxylate.
What is the SMILES notation for methyl 2-[(E)-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]prop-2-enoyl]-3,4-dihydro-1H-isoquinoline-4-carboxylate?
The canonical SMILES for methyl 2-[(E)-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]prop-2-enoyl]-3,4-dihydro-1H-isoquinoline-4-carboxylate is COC(=O)C1CN(C(=O)/C=C/C2CCN(C(=O)OC(C)(C)C)CC2)Cc2ccccc21.
What is the InChIKey of methyl 2-[(E)-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]prop-2-enoyl]-3,4-dihydro-1H-isoquinoline-4-carboxylate?
The InChIKey is LACGVTWAHFZXIE-MDZDMXLPSA-N. The full InChI is InChI=1S/C24H32N2O5/c1-24(2,3)31-23(29)25-13-11-17(12-14-25)9-10-21(27)26-15-18-7-5-6-8-19(18)20(16-26)22(28)30-4/h5-10,17,20H,11-16H2,1-4H3/b10-9+.
What are the key properties of methyl 2-[(E)-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]prop-2-enoyl]-3,4-dihydro-1H-isoquinoline-4-carboxylate?
methyl 2-[(E)-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]prop-2-enoyl]-3,4-dihydro-1H-isoquinoline-4-carboxylate has a molecular weight of 428.53 g/mol, XLogP of 3.49, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(E)-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]prop-2-enoyl]-3,4-dihydro-1H-isoquinoline-4-carboxylate is sourced from PubChem (CID 22466238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).