[12-chloro-3,10-dimethoxy-9-[(E)-3-phenylprop-2-enoyl]oxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-2-yl] (E)-3-phenylprop-2-enoate

C37H32ClNO6 — CID 68948969

IUPAC[12-chloro-3,10-dimethoxy-9-[(E)-3-phenylprop-2-enoyl]oxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-2-yl] (E)-3-phenylprop-2-enoate
SMILESCOc1cc2c(cc1OC(=O)/C=C/c1ccccc1)C1Cc3c(Cl)cc(OC)c(OC(=O)/C=C/c4ccccc4)c3CN1CC2
InChIInChI=1S/C37H32ClNO6/c1-42-32-19-26-17-18-39-23-29-28(20-31(39)27(26)21-33(32)44-35(40)15-13-24-9-5-3-6-10-24)30(38)22-34(43-2)37(29)45-36(41)16-14-25-11-7-4-8-12-25/h3-16,19,21-22,31H,17-18,20,23H2,1-2H3/b15-13+,16-14+
InChIKeyXAPXTVUNYARKTM-WXUKJITCSA-N
MW622.12 g/mol
LogP7.25
Rot. Bonds8

About [12-chloro-3,10-dimethoxy-9-[(E)-3-phenylprop-2-enoyl]oxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-2-yl] (E)-3-phenylprop-2-enoate

[12-chloro-3,10-dimethoxy-9-[(E)-3-phenylprop-2-enoyl]oxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-2-yl] (E)-3-phenylprop-2-enoate (PubChem CID 68948969) has the molecular formula C37H32ClNO6 and a molecular weight of 622.12 g/mol. Its IUPAC name is [12-chloro-3,10-dimethoxy-9-[(E)-3-phenylprop-2-enoyl]oxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-2-yl] (E)-3-phenylprop-2-enoate.

Molecular Properties

Compound Name[12-chloro-3,10-dimethoxy-9-[(E)-3-phenylprop-2-enoyl]oxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-2-yl] (E)-3-phenylprop-2-enoate
PubChem CID68948969
Molecular FormulaC37H32ClNO6
Molecular Weight622.12 g/mol
Exact Mass621.19
IUPAC Name[12-chloro-3,10-dimethoxy-9-[(E)-3-phenylprop-2-enoyl]oxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-2-yl] (E)-3-phenylprop-2-enoate
SMILESCOc1cc2c(cc1OC(=O)/C=C/c1ccccc1)C1Cc3c(Cl)cc(OC)c(OC(=O)/C=C/c4ccccc4)c3CN1CC2
InChIInChI=1S/C37H32ClNO6/c1-42-32-19-26-17-18-39-23-29-28(20-31(39)27(26)21-33(32)44-35(40)15-13-24-9-5-3-6-10-24)30(38)22-34(43-2)37(29)45-36(41)16-14-25-11-7-4-8-12-25/h3-16,19,21-22,31H,17-18,20,23H2,1-2H3/b15-13+,16-14+
InChIKeyXAPXTVUNYARKTM-WXUKJITCSA-N
XLogP7.25
TPSA74.30 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.12
LogP ≤ 57.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [12-chloro-3,10-dimethoxy-9-[(E)-3-phenylprop-2-enoyl]oxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-2-yl] (E)-3-phenylprop-2-enoate?
The IUPAC name of [12-chloro-3,10-dimethoxy-9-[(E)-3-phenylprop-2-enoyl]oxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-2-yl] (E)-3-phenylprop-2-enoate (CID 68948969) is [12-chloro-3,10-dimethoxy-9-[(E)-3-phenylprop-2-enoyl]oxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-2-yl] (E)-3-phenylprop-2-enoate.
What is the SMILES notation for [12-chloro-3,10-dimethoxy-9-[(E)-3-phenylprop-2-enoyl]oxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-2-yl] (E)-3-phenylprop-2-enoate?
The canonical SMILES for [12-chloro-3,10-dimethoxy-9-[(E)-3-phenylprop-2-enoyl]oxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-2-yl] (E)-3-phenylprop-2-enoate is COc1cc2c(cc1OC(=O)/C=C/c1ccccc1)C1Cc3c(Cl)cc(OC)c(OC(=O)/C=C/c4ccccc4)c3CN1CC2.
What is the InChIKey of [12-chloro-3,10-dimethoxy-9-[(E)-3-phenylprop-2-enoyl]oxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-2-yl] (E)-3-phenylprop-2-enoate?
The InChIKey is XAPXTVUNYARKTM-WXUKJITCSA-N. The full InChI is InChI=1S/C37H32ClNO6/c1-42-32-19-26-17-18-39-23-29-28(20-31(39)27(26)21-33(32)44-35(40)15-13-24-9-5-3-6-10-24)30(38)22-34(43-2)37(29)45-36(41)16-14-25-11-7-4-8-12-25/h3-16,19,21-22,31H,17-18,20,23H2,1-2H3/b15-13+,16-14+.
What are the key properties of [12-chloro-3,10-dimethoxy-9-[(E)-3-phenylprop-2-enoyl]oxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-2-yl] (E)-3-phenylprop-2-enoate?
[12-chloro-3,10-dimethoxy-9-[(E)-3-phenylprop-2-enoyl]oxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-2-yl] (E)-3-phenylprop-2-enoate has a molecular weight of 622.12 g/mol, XLogP of 7.25, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [12-chloro-3,10-dimethoxy-9-[(E)-3-phenylprop-2-enoyl]oxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-2-yl] (E)-3-phenylprop-2-enoate is sourced from PubChem (CID 68948969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).