methyl (E)-3-[4-[2-(4-cyclopropylphenyl)-6-methoxy-1-methyl-3,4-dihydroisoquinolin-1-yl]phenyl]prop-2-enoate

C30H31NO3 — CID 118184767

IUPACmethyl (E)-3-[4-[2-(4-cyclopropylphenyl)-6-methoxy-1-methyl-3,4-dihydroisoquinolin-1-yl]phenyl]prop-2-enoate
SMILESCOC(=O)/C=C/c1ccc(C2(C)c3ccc(OC)cc3CCN2c2ccc(C3CC3)cc2)cc1
InChIInChI=1S/C30H31NO3/c1-30(25-11-4-21(5-12-25)6-17-29(32)34-3)28-16-15-27(33-2)20-24(28)18-19-31(30)26-13-9-23(10-14-26)22-7-8-22/h4-6,9-17,20,22H,7-8,18-19H2,1-3H3/b17-6+
InChIKeyPMNBPRTUXWEXIG-UBKPWBPPSA-N
MW453.58 g/mol
LogP6.09
Rot. Bonds6

About methyl (E)-3-[4-[2-(4-cyclopropylphenyl)-6-methoxy-1-methyl-3,4-dihydroisoquinolin-1-yl]phenyl]prop-2-enoate

methyl (E)-3-[4-[2-(4-cyclopropylphenyl)-6-methoxy-1-methyl-3,4-dihydroisoquinolin-1-yl]phenyl]prop-2-enoate (PubChem CID 118184767) has the molecular formula C30H31NO3 and a molecular weight of 453.58 g/mol. Its IUPAC name is methyl (E)-3-[4-[2-(4-cyclopropylphenyl)-6-methoxy-1-methyl-3,4-dihydroisoquinolin-1-yl]phenyl]prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-[4-[2-(4-cyclopropylphenyl)-6-methoxy-1-methyl-3,4-dihydroisoquinolin-1-yl]phenyl]prop-2-enoate
PubChem CID118184767
Molecular FormulaC30H31NO3
Molecular Weight453.58 g/mol
Exact Mass453.23
IUPAC Namemethyl (E)-3-[4-[2-(4-cyclopropylphenyl)-6-methoxy-1-methyl-3,4-dihydroisoquinolin-1-yl]phenyl]prop-2-enoate
SMILESCOC(=O)/C=C/c1ccc(C2(C)c3ccc(OC)cc3CCN2c2ccc(C3CC3)cc2)cc1
InChIInChI=1S/C30H31NO3/c1-30(25-11-4-21(5-12-25)6-17-29(32)34-3)28-16-15-27(33-2)20-24(28)18-19-31(30)26-13-9-23(10-14-26)22-7-8-22/h4-6,9-17,20,22H,7-8,18-19H2,1-3H3/b17-6+
InChIKeyPMNBPRTUXWEXIG-UBKPWBPPSA-N
XLogP6.09
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.58
LogP ≤ 56.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-[4-[2-(4-cyclopropylphenyl)-6-methoxy-1-methyl-3,4-dihydroisoquinolin-1-yl]phenyl]prop-2-enoate?
The IUPAC name of methyl (E)-3-[4-[2-(4-cyclopropylphenyl)-6-methoxy-1-methyl-3,4-dihydroisoquinolin-1-yl]phenyl]prop-2-enoate (CID 118184767) is methyl (E)-3-[4-[2-(4-cyclopropylphenyl)-6-methoxy-1-methyl-3,4-dihydroisoquinolin-1-yl]phenyl]prop-2-enoate.
What is the SMILES notation for methyl (E)-3-[4-[2-(4-cyclopropylphenyl)-6-methoxy-1-methyl-3,4-dihydroisoquinolin-1-yl]phenyl]prop-2-enoate?
The canonical SMILES for methyl (E)-3-[4-[2-(4-cyclopropylphenyl)-6-methoxy-1-methyl-3,4-dihydroisoquinolin-1-yl]phenyl]prop-2-enoate is COC(=O)/C=C/c1ccc(C2(C)c3ccc(OC)cc3CCN2c2ccc(C3CC3)cc2)cc1.
What is the InChIKey of methyl (E)-3-[4-[2-(4-cyclopropylphenyl)-6-methoxy-1-methyl-3,4-dihydroisoquinolin-1-yl]phenyl]prop-2-enoate?
The InChIKey is PMNBPRTUXWEXIG-UBKPWBPPSA-N. The full InChI is InChI=1S/C30H31NO3/c1-30(25-11-4-21(5-12-25)6-17-29(32)34-3)28-16-15-27(33-2)20-24(28)18-19-31(30)26-13-9-23(10-14-26)22-7-8-22/h4-6,9-17,20,22H,7-8,18-19H2,1-3H3/b17-6+.
What are the key properties of methyl (E)-3-[4-[2-(4-cyclopropylphenyl)-6-methoxy-1-methyl-3,4-dihydroisoquinolin-1-yl]phenyl]prop-2-enoate?
methyl (E)-3-[4-[2-(4-cyclopropylphenyl)-6-methoxy-1-methyl-3,4-dihydroisoquinolin-1-yl]phenyl]prop-2-enoate has a molecular weight of 453.58 g/mol, XLogP of 6.09, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-[4-[2-(4-cyclopropylphenyl)-6-methoxy-1-methyl-3,4-dihydroisoquinolin-1-yl]phenyl]prop-2-enoate is sourced from PubChem (CID 118184767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).