(2Z)-2-[2-[(E)-2-(1-benzyl-8-methoxy-4,4-dimethyl-2,3-dihydroquinolin-6-yl)ethenyl]-6-methylpyran-4-ylidene]-2-isocyanoacetonitrile

C30H29N3O2 — CID 23526450

IUPAC(2Z)-2-[2-[(E)-2-(1-benzyl-8-methoxy-4,4-dimethyl-2,3-dihydroquinolin-6-yl)ethenyl]-6-methylpyran-4-ylidene]-2-isocyanoacetonitrile
SMILES[C-]#[N+]/C(C#N)=C1/C=C(C)OC(/C=C/c2cc(OC)c3c(c2)C(C)(C)CCN3Cc2ccccc2)=C1
InChIInChI=1S/C30H29N3O2/c1-21-15-24(27(19-31)32-4)18-25(35-21)12-11-23-16-26-29(28(17-23)34-5)33(14-13-30(26,2)3)20-22-9-7-6-8-10-22/h6-12,15-18H,13-14,20H2,1-3,5H3/b12-11+,27-24-
InChIKeyLGBALVODIUBWAP-HNZCFKALSA-N
MW463.58 g/mol
LogP6.91
Rot. Bonds5

About (2Z)-2-[2-[(E)-2-(1-benzyl-8-methoxy-4,4-dimethyl-2,3-dihydroquinolin-6-yl)ethenyl]-6-methylpyran-4-ylidene]-2-isocyanoacetonitrile

(2Z)-2-[2-[(E)-2-(1-benzyl-8-methoxy-4,4-dimethyl-2,3-dihydroquinolin-6-yl)ethenyl]-6-methylpyran-4-ylidene]-2-isocyanoacetonitrile (PubChem CID 23526450) has the molecular formula C30H29N3O2 and a molecular weight of 463.58 g/mol. Its IUPAC name is (2Z)-2-[2-[(E)-2-(1-benzyl-8-methoxy-4,4-dimethyl-2,3-dihydroquinolin-6-yl)ethenyl]-6-methylpyran-4-ylidene]-2-isocyanoacetonitrile.

Molecular Properties

Compound Name(2Z)-2-[2-[(E)-2-(1-benzyl-8-methoxy-4,4-dimethyl-2,3-dihydroquinolin-6-yl)ethenyl]-6-methylpyran-4-ylidene]-2-isocyanoacetonitrile
PubChem CID23526450
Molecular FormulaC30H29N3O2
Molecular Weight463.58 g/mol
Exact Mass463.23
IUPAC Name(2Z)-2-[2-[(E)-2-(1-benzyl-8-methoxy-4,4-dimethyl-2,3-dihydroquinolin-6-yl)ethenyl]-6-methylpyran-4-ylidene]-2-isocyanoacetonitrile
SMILES[C-]#[N+]/C(C#N)=C1/C=C(C)OC(/C=C/c2cc(OC)c3c(c2)C(C)(C)CCN3Cc2ccccc2)=C1
InChIInChI=1S/C30H29N3O2/c1-21-15-24(27(19-31)32-4)18-25(35-21)12-11-23-16-26-29(28(17-23)34-5)33(14-13-30(26,2)3)20-22-9-7-6-8-10-22/h6-12,15-18H,13-14,20H2,1-3,5H3/b12-11+,27-24-
InChIKeyLGBALVODIUBWAP-HNZCFKALSA-N
XLogP6.91
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.58
LogP ≤ 56.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2Z)-2-[2-[(E)-2-(1-benzyl-8-methoxy-4,4-dimethyl-2,3-dihydroquinolin-6-yl)ethenyl]-6-methylpyran-4-ylidene]-2-isocyanoacetonitrile?
The IUPAC name of (2Z)-2-[2-[(E)-2-(1-benzyl-8-methoxy-4,4-dimethyl-2,3-dihydroquinolin-6-yl)ethenyl]-6-methylpyran-4-ylidene]-2-isocyanoacetonitrile (CID 23526450) is (2Z)-2-[2-[(E)-2-(1-benzyl-8-methoxy-4,4-dimethyl-2,3-dihydroquinolin-6-yl)ethenyl]-6-methylpyran-4-ylidene]-2-isocyanoacetonitrile.
What is the SMILES notation for (2Z)-2-[2-[(E)-2-(1-benzyl-8-methoxy-4,4-dimethyl-2,3-dihydroquinolin-6-yl)ethenyl]-6-methylpyran-4-ylidene]-2-isocyanoacetonitrile?
The canonical SMILES for (2Z)-2-[2-[(E)-2-(1-benzyl-8-methoxy-4,4-dimethyl-2,3-dihydroquinolin-6-yl)ethenyl]-6-methylpyran-4-ylidene]-2-isocyanoacetonitrile is [C-]#[N+]/C(C#N)=C1/C=C(C)OC(/C=C/c2cc(OC)c3c(c2)C(C)(C)CCN3Cc2ccccc2)=C1.
What is the InChIKey of (2Z)-2-[2-[(E)-2-(1-benzyl-8-methoxy-4,4-dimethyl-2,3-dihydroquinolin-6-yl)ethenyl]-6-methylpyran-4-ylidene]-2-isocyanoacetonitrile?
The InChIKey is LGBALVODIUBWAP-HNZCFKALSA-N. The full InChI is InChI=1S/C30H29N3O2/c1-21-15-24(27(19-31)32-4)18-25(35-21)12-11-23-16-26-29(28(17-23)34-5)33(14-13-30(26,2)3)20-22-9-7-6-8-10-22/h6-12,15-18H,13-14,20H2,1-3,5H3/b12-11+,27-24-.
What are the key properties of (2Z)-2-[2-[(E)-2-(1-benzyl-8-methoxy-4,4-dimethyl-2,3-dihydroquinolin-6-yl)ethenyl]-6-methylpyran-4-ylidene]-2-isocyanoacetonitrile?
(2Z)-2-[2-[(E)-2-(1-benzyl-8-methoxy-4,4-dimethyl-2,3-dihydroquinolin-6-yl)ethenyl]-6-methylpyran-4-ylidene]-2-isocyanoacetonitrile has a molecular weight of 463.58 g/mol, XLogP of 6.91, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-[2-[(E)-2-(1-benzyl-8-methoxy-4,4-dimethyl-2,3-dihydroquinolin-6-yl)ethenyl]-6-methylpyran-4-ylidene]-2-isocyanoacetonitrile is sourced from PubChem (CID 23526450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).