methyl 2-(3,4-dihydro-1H-isoquinoline-2-carbonylamino)-N-[(5E)-3,7-dimethyl-5-[(Z)-prop-1-enyl]octa-3,5,7-trien-4-yl]ethanimidate

C26H35N3O2 — CID 156844051

IUPACmethyl 2-(3,4-dihydro-1H-isoquinoline-2-carbonylamino)-N-[(5E)-3,7-dimethyl-5-[(Z)-prop-1-enyl]octa-3,5,7-trien-4-yl]ethanimidate
SMILESC=C(C)/C=C(\C=C/C)C(/N=C(/CNC(=O)N1CCc2ccccc2C1)OC)=C(C)CC
InChIInChI=1S/C26H35N3O2/c1-7-11-22(16-19(3)4)25(20(5)8-2)28-24(31-6)17-27-26(30)29-15-14-21-12-9-10-13-23(21)18-29/h7,9-13,16H,3,8,14-15,17-18H2,1-2,4-6H3,(H,27,30)/b11-7-,22-16+,25-20?,28-24-
InChIKeyYBHCHKUZHLSKRT-ZKLOBDQBSA-N
MW421.59 g/mol
LogP5.56
Rot. Bonds7

About methyl 2-(3,4-dihydro-1H-isoquinoline-2-carbonylamino)-N-[(5E)-3,7-dimethyl-5-[(Z)-prop-1-enyl]octa-3,5,7-trien-4-yl]ethanimidate

methyl 2-(3,4-dihydro-1H-isoquinoline-2-carbonylamino)-N-[(5E)-3,7-dimethyl-5-[(Z)-prop-1-enyl]octa-3,5,7-trien-4-yl]ethanimidate (PubChem CID 156844051) has the molecular formula C26H35N3O2 and a molecular weight of 421.59 g/mol. Its IUPAC name is methyl 2-(3,4-dihydro-1H-isoquinoline-2-carbonylamino)-N-[(5E)-3,7-dimethyl-5-[(Z)-prop-1-enyl]octa-3,5,7-trien-4-yl]ethanimidate.

Molecular Properties

Compound Namemethyl 2-(3,4-dihydro-1H-isoquinoline-2-carbonylamino)-N-[(5E)-3,7-dimethyl-5-[(Z)-prop-1-enyl]octa-3,5,7-trien-4-yl]ethanimidate
PubChem CID156844051
Molecular FormulaC26H35N3O2
Molecular Weight421.59 g/mol
Exact Mass421.27
IUPAC Namemethyl 2-(3,4-dihydro-1H-isoquinoline-2-carbonylamino)-N-[(5E)-3,7-dimethyl-5-[(Z)-prop-1-enyl]octa-3,5,7-trien-4-yl]ethanimidate
SMILESC=C(C)/C=C(\C=C/C)C(/N=C(/CNC(=O)N1CCc2ccccc2C1)OC)=C(C)CC
InChIInChI=1S/C26H35N3O2/c1-7-11-22(16-19(3)4)25(20(5)8-2)28-24(31-6)17-27-26(30)29-15-14-21-12-9-10-13-23(21)18-29/h7,9-13,16H,3,8,14-15,17-18H2,1-2,4-6H3,(H,27,30)/b11-7-,22-16+,25-20?,28-24-
InChIKeyYBHCHKUZHLSKRT-ZKLOBDQBSA-N
XLogP5.56
TPSA53.93 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.59
LogP ≤ 55.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(3,4-dihydro-1H-isoquinoline-2-carbonylamino)-N-[(5E)-3,7-dimethyl-5-[(Z)-prop-1-enyl]octa-3,5,7-trien-4-yl]ethanimidate?
The IUPAC name of methyl 2-(3,4-dihydro-1H-isoquinoline-2-carbonylamino)-N-[(5E)-3,7-dimethyl-5-[(Z)-prop-1-enyl]octa-3,5,7-trien-4-yl]ethanimidate (CID 156844051) is methyl 2-(3,4-dihydro-1H-isoquinoline-2-carbonylamino)-N-[(5E)-3,7-dimethyl-5-[(Z)-prop-1-enyl]octa-3,5,7-trien-4-yl]ethanimidate.
What is the SMILES notation for methyl 2-(3,4-dihydro-1H-isoquinoline-2-carbonylamino)-N-[(5E)-3,7-dimethyl-5-[(Z)-prop-1-enyl]octa-3,5,7-trien-4-yl]ethanimidate?
The canonical SMILES for methyl 2-(3,4-dihydro-1H-isoquinoline-2-carbonylamino)-N-[(5E)-3,7-dimethyl-5-[(Z)-prop-1-enyl]octa-3,5,7-trien-4-yl]ethanimidate is C=C(C)/C=C(\C=C/C)C(/N=C(/CNC(=O)N1CCc2ccccc2C1)OC)=C(C)CC.
What is the InChIKey of methyl 2-(3,4-dihydro-1H-isoquinoline-2-carbonylamino)-N-[(5E)-3,7-dimethyl-5-[(Z)-prop-1-enyl]octa-3,5,7-trien-4-yl]ethanimidate?
The InChIKey is YBHCHKUZHLSKRT-ZKLOBDQBSA-N. The full InChI is InChI=1S/C26H35N3O2/c1-7-11-22(16-19(3)4)25(20(5)8-2)28-24(31-6)17-27-26(30)29-15-14-21-12-9-10-13-23(21)18-29/h7,9-13,16H,3,8,14-15,17-18H2,1-2,4-6H3,(H,27,30)/b11-7-,22-16+,25-20?,28-24-.
What are the key properties of methyl 2-(3,4-dihydro-1H-isoquinoline-2-carbonylamino)-N-[(5E)-3,7-dimethyl-5-[(Z)-prop-1-enyl]octa-3,5,7-trien-4-yl]ethanimidate?
methyl 2-(3,4-dihydro-1H-isoquinoline-2-carbonylamino)-N-[(5E)-3,7-dimethyl-5-[(Z)-prop-1-enyl]octa-3,5,7-trien-4-yl]ethanimidate has a molecular weight of 421.59 g/mol, XLogP of 5.56, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(3,4-dihydro-1H-isoquinoline-2-carbonylamino)-N-[(5E)-3,7-dimethyl-5-[(Z)-prop-1-enyl]octa-3,5,7-trien-4-yl]ethanimidate is sourced from PubChem (CID 156844051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).