7-[(2-imino-3-methylimidazolidin-1-yl)methyl]-2-[(2Z,4E)-4-methoxy-2-(methylideneamino)hexa-2,4-dienyl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3,4-dihydroisoquinolin-1-one

C27H32F3N7O2 — CID 167311215

IUPAC7-[(2-imino-3-methylimidazolidin-1-yl)methyl]-2-[(2Z,4E)-4-methoxy-2-(methylideneamino)hexa-2,4-dienyl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3,4-dihydroisoquinolin-1-one
SMILES[H]/N=C1\N(C)CCN1Cc1cc2c(c(-c3cn(C)nc3C(F)(F)F)c1)CCN(C/C(=C/C(=C\C)OC)N=C)C2=O
InChIInChI=1S/C27H32F3N7O2/c1-6-19(39-5)13-18(32-2)15-36-8-7-20-21(23-16-35(4)33-24(23)27(28,29)30)11-17(12-22(20)25(36)38)14-37-10-9-34(3)26(37)31/h6,11-13,16,31H,2,7-10,14-15H2,1,3-5H3/b18-13-,19-6+,31-26+
InChIKeyDUVVEVWMCOKTDP-OJZMBAHCSA-N
MW543.59 g/mol
LogP3.92
Rot. Bonds8

About 7-[(2-imino-3-methylimidazolidin-1-yl)methyl]-2-[(2Z,4E)-4-methoxy-2-(methylideneamino)hexa-2,4-dienyl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3,4-dihydroisoquinolin-1-one

7-[(2-imino-3-methylimidazolidin-1-yl)methyl]-2-[(2Z,4E)-4-methoxy-2-(methylideneamino)hexa-2,4-dienyl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3,4-dihydroisoquinolin-1-one (PubChem CID 167311215) has the molecular formula C27H32F3N7O2 and a molecular weight of 543.59 g/mol. Its IUPAC name is 7-[(2-imino-3-methylimidazolidin-1-yl)methyl]-2-[(2Z,4E)-4-methoxy-2-(methylideneamino)hexa-2,4-dienyl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3,4-dihydroisoquinolin-1-one.

Molecular Properties

Compound Name7-[(2-imino-3-methylimidazolidin-1-yl)methyl]-2-[(2Z,4E)-4-methoxy-2-(methylideneamino)hexa-2,4-dienyl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3,4-dihydroisoquinolin-1-one
PubChem CID167311215
Molecular FormulaC27H32F3N7O2
Molecular Weight543.59 g/mol
Exact Mass543.26
IUPAC Name7-[(2-imino-3-methylimidazolidin-1-yl)methyl]-2-[(2Z,4E)-4-methoxy-2-(methylideneamino)hexa-2,4-dienyl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3,4-dihydroisoquinolin-1-one
SMILES[H]/N=C1\N(C)CCN1Cc1cc2c(c(-c3cn(C)nc3C(F)(F)F)c1)CCN(C/C(=C/C(=C\C)OC)N=C)C2=O
InChIInChI=1S/C27H32F3N7O2/c1-6-19(39-5)13-18(32-2)15-36-8-7-20-21(23-16-35(4)33-24(23)27(28,29)30)11-17(12-22(20)25(36)38)14-37-10-9-34(3)26(37)31/h6,11-13,16,31H,2,7-10,14-15H2,1,3-5H3/b18-13-,19-6+,31-26+
InChIKeyDUVVEVWMCOKTDP-OJZMBAHCSA-N
XLogP3.92
TPSA90.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.59
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-[(2-imino-3-methylimidazolidin-1-yl)methyl]-2-[(2Z,4E)-4-methoxy-2-(methylideneamino)hexa-2,4-dienyl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3,4-dihydroisoquinolin-1-one?
The IUPAC name of 7-[(2-imino-3-methylimidazolidin-1-yl)methyl]-2-[(2Z,4E)-4-methoxy-2-(methylideneamino)hexa-2,4-dienyl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3,4-dihydroisoquinolin-1-one (CID 167311215) is 7-[(2-imino-3-methylimidazolidin-1-yl)methyl]-2-[(2Z,4E)-4-methoxy-2-(methylideneamino)hexa-2,4-dienyl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3,4-dihydroisoquinolin-1-one.
What is the SMILES notation for 7-[(2-imino-3-methylimidazolidin-1-yl)methyl]-2-[(2Z,4E)-4-methoxy-2-(methylideneamino)hexa-2,4-dienyl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3,4-dihydroisoquinolin-1-one?
The canonical SMILES for 7-[(2-imino-3-methylimidazolidin-1-yl)methyl]-2-[(2Z,4E)-4-methoxy-2-(methylideneamino)hexa-2,4-dienyl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3,4-dihydroisoquinolin-1-one is [H]/N=C1\N(C)CCN1Cc1cc2c(c(-c3cn(C)nc3C(F)(F)F)c1)CCN(C/C(=C/C(=C\C)OC)N=C)C2=O.
What is the InChIKey of 7-[(2-imino-3-methylimidazolidin-1-yl)methyl]-2-[(2Z,4E)-4-methoxy-2-(methylideneamino)hexa-2,4-dienyl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3,4-dihydroisoquinolin-1-one?
The InChIKey is DUVVEVWMCOKTDP-OJZMBAHCSA-N. The full InChI is InChI=1S/C27H32F3N7O2/c1-6-19(39-5)13-18(32-2)15-36-8-7-20-21(23-16-35(4)33-24(23)27(28,29)30)11-17(12-22(20)25(36)38)14-37-10-9-34(3)26(37)31/h6,11-13,16,31H,2,7-10,14-15H2,1,3-5H3/b18-13-,19-6+,31-26+.
What are the key properties of 7-[(2-imino-3-methylimidazolidin-1-yl)methyl]-2-[(2Z,4E)-4-methoxy-2-(methylideneamino)hexa-2,4-dienyl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3,4-dihydroisoquinolin-1-one?
7-[(2-imino-3-methylimidazolidin-1-yl)methyl]-2-[(2Z,4E)-4-methoxy-2-(methylideneamino)hexa-2,4-dienyl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3,4-dihydroisoquinolin-1-one has a molecular weight of 543.59 g/mol, XLogP of 3.92, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(2-imino-3-methylimidazolidin-1-yl)methyl]-2-[(2Z,4E)-4-methoxy-2-(methylideneamino)hexa-2,4-dienyl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3,4-dihydroisoquinolin-1-one is sourced from PubChem (CID 167311215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).