(2Z)-2-[7-[(E)-2-[4-(3,4-dihydro-2H-quinolin-1-yl)phenyl]ethenyl]-6-oxaspiro[4.5]dec-7-en-9-ylidene]-2-isocyanoacetonitrile;(2Z)-2-[2-[(E)-2-[4-(3,4-dihydro-2H-quinolin-1-yl)phenyl]ethenyl]-1-oxaspiro[5.5]undec-2-en-4-ylidene]-2-isocyanoacetonitrile;(2Z)-2-[6'-[(E)-2-[4-(3,4-dihydro-2H-quinolin-1-yl)phenyl]ethenyl]spiro[1,3-dihydroindene-2,2'-3H-pyran]-4'-ylidene]-2-isocyanoacetonitrile;(2Z)-2-isocyano-2-[6'-[(E)-2-[4-(4-phenylpiperidin-1-yl)phenyl]ethenyl]spiro[1,3-dihydroindene-2,2'-3H-pyran]-4'-ylidene]acetonitrile

C127H114N12O4 — CID 161405477

About (2Z)-2-[7-[(E)-2-[4-(3,4-dihydro-2H-quinolin-1-yl)phenyl]ethenyl]-6-oxaspiro[4.5]dec-7-en-9-ylidene]-2-isocyanoacetonitrile;(2Z)-2-[2-[(E)-2-[4-(3,4-dihydro-2H-quinolin-1-yl)phenyl]ethenyl]-1-oxaspiro[5.5]undec-2-en-4-ylidene]-2-isocyanoacetonitrile;(2Z)-2-[6'-[(E)-2-[4-(3,4-dihydro-2H-quinolin-1-yl)phenyl]ethenyl]spiro[1,3-dihydroindene-2,2'-3H-pyran]-4'-ylidene]-2-isocyanoacetonitrile;(2Z)-2-isocyano-2-[6'-[(E)-2-[4-(4-phenylpiperidin-1-yl)phenyl]ethenyl]spiro[1,3-dihydroindene-2,2'-3H-pyran]-4'-ylidene]acetonitrile

(2Z)-2-[7-[(E)-2-[4-(3,4-dihydro-2H-quinolin-1-yl)phenyl]ethenyl]-6-oxaspiro[4.5]dec-7-en-9-ylidene]-2-isocyanoacetonitrile;(2Z)-2-[2-[(E)-2-[4-(3,4-dihydro-2H-quinolin-1-yl)phenyl]ethenyl]-1-oxaspiro[5.5]undec-2-en-4-ylidene]-2-isocyanoacetonitrile;(2Z)-2-[6'-[(E)-2-[4-(3,4-dihydro-2H-quinolin-1-yl)phenyl]ethenyl]spiro[1,3-dihydroindene-2,2'-3H-pyran]-4'-ylidene]-2-isocyanoacetonitrile;(2Z)-2-isocyano-2-[6'-[(E)-2-[4-(4-phenylpiperidin-1-yl)phenyl]ethenyl]spiro[1,3-dihydroindene-2,2'-3H-pyran]-4'-ylidene]acetonitrile (PubChem CID 161405477) has the molecular formula C127H114N12O4 and a molecular weight of 1872.39 g/mol. Its IUPAC name is (2Z)-2-[7-[(E)-2-[4-(3,4-dihydro-2H-quinolin-1-yl)phenyl]ethenyl]-6-oxaspiro[4.5]dec-7-en-9-ylidene]-2-isocyanoacetonitrile;(2Z)-2-[2-[(E)-2-[4-(3,4-dihydro-2H-quinolin-1-yl)phenyl]ethenyl]-1-oxaspiro[5.5]undec-2-en-4-ylidene]-2-isocyanoacetonitrile;(2Z)-2-[6'-[(E)-2-[4-(3,4-dihydro-2H-quinolin-1-yl)phenyl]ethenyl]spiro[1,3-dihydroindene-2,2'-3H-pyran]-4'-ylidene]-2-isocyanoacetonitrile;(2Z)-2-isocyano-2-[6'-[(E)-2-[4-(4-phenylpiperidin-1-yl)phenyl]ethenyl]spiro[1,3-dihydroindene-2,2'-3H-pyran]-4'-ylidene]acetonitrile.

Molecular Properties

• Compound Name: (2Z)-2-[7-[(E)-2-[4-(3,4-dihydro-2H-quinolin-1-yl)phenyl]ethenyl]-6-oxaspiro[4.5]dec-7-en-9-ylidene]-2-isocyanoacetonitrile;(2Z)-2-[2-[(E)-2-[4-(3,4-dihydro-2H-quinolin-1-yl)phenyl]ethenyl]-1-oxaspiro[5.5]undec-2-en-4-ylidene]-2-isocyanoacetonitrile;(2Z)-2-[6'-[(E)-2-[4-(3,4-dihydro-2H-quinolin-1-yl)phenyl]ethenyl]spiro[1,3-dihydroindene-2,2'-3H-pyran]-4'-ylidene]-2-isocyanoacetonitrile;(2Z)-2-isocyano-2-[6'-[(E)-2-[4-(4-phenylpiperidin-1-yl)phenyl]ethenyl]spiro[1,3-dihydroindene-2,2'-3H-pyran]-4'-ylidene]acetonitrile
• PubChem CID: 161405477
• Molecular Formula: C127H114N12O4
• Molecular Weight: 1872.39 g/mol
• Exact Mass: 1870.91
• IUPAC Name: (2Z)-2-[7-[(E)-2-[4-(3,4-dihydro-2H-quinolin-1-yl)phenyl]ethenyl]-6-oxaspiro[4.5]dec-7-en-9-ylidene]-2-isocyanoacetonitrile;(2Z)-2-[2-[(E)-2-[4-(3,4-dihydro-2H-quinolin-1-yl)phenyl]ethenyl]-1-oxaspiro[5.5]undec-2-en-4-ylidene]-2-isocyanoacetonitrile;(2Z)-2-[6'-[(E)-2-[4-(3,4-dihydro-2H-quinolin-1-yl)phenyl]ethenyl]spiro[1,3-dihydroindene-2,2'-3H-pyran]-4'-ylidene]-2-isocyanoacetonitrile;(2Z)-2-isocyano-2-[6'-[(E)-2-[4-(4-phenylpiperidin-1-yl)phenyl]ethenyl]spiro[1,3-dihydroindene-2,2'-3H-pyran]-4'-ylidene]acetonitrile
• SMILES: [C-]#[N+]/C(C#N)=C1\C=C(/C=C/c2ccc(N3CCC(c4ccccc4)CC3)cc2)OC2(C1)Cc1ccccc1C2.[C-]#[N+]/C(C#N)=C1\C=C(/C=C/c2ccc(N3CCCc4ccccc43)cc2)OC2(C1)Cc1ccccc1C2.[C-]#[N+]/C(C#N)=C1\C=C(/C=C/c2ccc(N3CCCc4ccccc43)cc2)OC2(CCCC2)C1.[C-]#[N+]/C(C#N)=C1\C=C(/C=C/c2ccc(N3CCCc4ccccc43)cc2)OC2(CCCCC2)C1
• InChI: InChI=1S/C35H31N3O.C33H27N3O.C30H29N3O.C29H27N3O/c1-37-34(25-36)31-21-33(39-35(24-31)22-29-9-5-6-10-30(29)23-35)16-13-26-11-14-32(15-12-26)38-19-17-28(18-20-38)27-7-3-2-4-8-27;1-35-31(23-34)28-19-30(37-33(22-28)20-26-8-2-3-9-27(26)21-33)17-14-24-12-15-29(16-13-24)36-18-6-10-25-7-4-5-11-32(25)36;1-32-28(22-31)25-20-27(34-30(21-25)17-5-2-6-18-30)16-13-23-11-14-26(15-12-23)33-19-7-9-24-8-3-4-10-29(24)33;1-31-27(21-30)24-19-26(33-29(20-24)16-4-5-17-29)15-12-22-10-13-25(14-11-22)32-18-6-8-23-7-2-3-9-28(23)32/h2-16,21,28H,17-20,22-24H2;2-5,7-9,11-17,19H,6,10,18,20-22H2;3-4,8,10-16,20H,2,5-7,9,17-19,21H2;2-3,7,9-15,19H,4-6,8,16-18,20H2/b16-13+,34-31+;17-14+,31-28+;16-13+,28-25+;15-12+,27-24+
• InChIKey: VUUAKFHOMIQBHO-MNWHNMFASA-N
• XLogP: 29.53
• TPSA: 162.48 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 13
• Heavy Atoms: 143
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1872.39
LogP ≤ 5	29.53
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

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'}

Frequently Asked Questions

What is the IUPAC name of (2Z)-2-[7-[(E)-2-[4-(3,4-dihydro-2H-quinolin-1-yl)phenyl]ethenyl]-6-oxaspiro[4.5]dec-7-en-9-ylidene]-2-isocyanoacetonitrile;(2Z)-2-[2-[(E)-2-[4-(3,4-dihydro-2H-quinolin-1-yl)phenyl]ethenyl]-1-oxaspiro[5.5]undec-2-en-4-ylidene]-2-isocyanoacetonitrile;(2Z)-2-[6'-[(E)-2-[4-(3,4-dihydro-2H-quinolin-1-yl)phenyl]ethenyl]spiro[1,3-dihydroindene-2,2'-3H-pyran]-4'-ylidene]-2-isocyanoacetonitrile;(2Z)-2-isocyano-2-[6'-[(E)-2-[4-(4-phenylpiperidin-1-yl)phenyl]ethenyl]spiro[1,3-dihydroindene-2,2'-3H-pyran]-4'-ylidene]acetonitrile?

The IUPAC name of (2Z)-2-[7-[(E)-2-[4-(3,4-dihydro-2H-quinolin-1-yl)phenyl]ethenyl]-6-oxaspiro[4.5]dec-7-en-9-ylidene]-2-isocyanoacetonitrile;(2Z)-2-[2-[(E)-2-[4-(3,4-dihydro-2H-quinolin-1-yl)phenyl]ethenyl]-1-oxaspiro[5.5]undec-2-en-4-ylidene]-2-isocyanoacetonitrile;(2Z)-2-[6'-[(E)-2-[4-(3,4-dihydro-2H-quinolin-1-yl)phenyl]ethenyl]spiro[1,3-dihydroindene-2,2'-3H-pyran]-4'-ylidene]-2-isocyanoacetonitrile;(2Z)-2-isocyano-2-[6'-[(E)-2-[4-(4-phenylpiperidin-1-yl)phenyl]ethenyl]spiro[1,3-dihydroindene-2,2'-3H-pyran]-4'-ylidene]acetonitrile (CID 161405477) is (2Z)-2-[7-[(E)-2-[4-(3,4-dihydro-2H-quinolin-1-yl)phenyl]ethenyl]-6-oxaspiro[4.5]dec-7-en-9-ylidene]-2-isocyanoacetonitrile;(2Z)-2-[2-[(E)-2-[4-(3,4-dihydro-2H-quinolin-1-yl)phenyl]ethenyl]-1-oxaspiro[5.5]undec-2-en-4-ylidene]-2-isocyanoacetonitrile;(2Z)-2-[6'-[(E)-2-[4-(3,4-dihydro-2H-quinolin-1-yl)phenyl]ethenyl]spiro[1,3-dihydroindene-2,2'-3H-pyran]-4'-ylidene]-2-isocyanoacetonitrile;(2Z)-2-isocyano-2-[6'-[(E)-2-[4-(4-phenylpiperidin-1-yl)phenyl]ethenyl]spiro[1,3-dihydroindene-2,2'-3H-pyran]-4'-ylidene]acetonitrile.

What is the SMILES notation for (2Z)-2-[7-[(E)-2-[4-(3,4-dihydro-2H-quinolin-1-yl)phenyl]ethenyl]-6-oxaspiro[4.5]dec-7-en-9-ylidene]-2-isocyanoacetonitrile;(2Z)-2-[2-[(E)-2-[4-(3,4-dihydro-2H-quinolin-1-yl)phenyl]ethenyl]-1-oxaspiro[5.5]undec-2-en-4-ylidene]-2-isocyanoacetonitrile;(2Z)-2-[6'-[(E)-2-[4-(3,4-dihydro-2H-quinolin-1-yl)phenyl]ethenyl]spiro[1,3-dihydroindene-2,2'-3H-pyran]-4'-ylidene]-2-isocyanoacetonitrile;(2Z)-2-isocyano-2-[6'-[(E)-2-[4-(4-phenylpiperidin-1-yl)phenyl]ethenyl]spiro[1,3-dihydroindene-2,2'-3H-pyran]-4'-ylidene]acetonitrile?

The canonical SMILES for (2Z)-2-[7-[(E)-2-[4-(3,4-dihydro-2H-quinolin-1-yl)phenyl]ethenyl]-6-oxaspiro[4.5]dec-7-en-9-ylidene]-2-isocyanoacetonitrile;(2Z)-2-[2-[(E)-2-[4-(3,4-dihydro-2H-quinolin-1-yl)phenyl]ethenyl]-1-oxaspiro[5.5]undec-2-en-4-ylidene]-2-isocyanoacetonitrile;(2Z)-2-[6'-[(E)-2-[4-(3,4-dihydro-2H-quinolin-1-yl)phenyl]ethenyl]spiro[1,3-dihydroindene-2,2'-3H-pyran]-4'-ylidene]-2-isocyanoacetonitrile;(2Z)-2-isocyano-2-[6'-[(E)-2-[4-(4-phenylpiperidin-1-yl)phenyl]ethenyl]spiro[1,3-dihydroindene-2,2'-3H-pyran]-4'-ylidene]acetonitrile is [C-]#[N+]/C(C#N)=C1\C=C(/C=C/c2ccc(N3CCC(c4ccccc4)CC3)cc2)OC2(C1)Cc1ccccc1C2.[C-]#[N+]/C(C#N)=C1\C=C(/C=C/c2ccc(N3CCCc4ccccc43)cc2)OC2(C1)Cc1ccccc1C2.[C-]#[N+]/C(C#N)=C1\C=C(/C=C/c2ccc(N3CCCc4ccccc43)cc2)OC2(CCCC2)C1.[C-]#[N+]/C(C#N)=C1\C=C(/C=C/c2ccc(N3CCCc4ccccc43)cc2)OC2(CCCCC2)C1.

What is the InChIKey of (2Z)-2-[7-[(E)-2-[4-(3,4-dihydro-2H-quinolin-1-yl)phenyl]ethenyl]-6-oxaspiro[4.5]dec-7-en-9-ylidene]-2-isocyanoacetonitrile;(2Z)-2-[2-[(E)-2-[4-(3,4-dihydro-2H-quinolin-1-yl)phenyl]ethenyl]-1-oxaspiro[5.5]undec-2-en-4-ylidene]-2-isocyanoacetonitrile;(2Z)-2-[6'-[(E)-2-[4-(3,4-dihydro-2H-quinolin-1-yl)phenyl]ethenyl]spiro[1,3-dihydroindene-2,2'-3H-pyran]-4'-ylidene]-2-isocyanoacetonitrile;(2Z)-2-isocyano-2-[6'-[(E)-2-[4-(4-phenylpiperidin-1-yl)phenyl]ethenyl]spiro[1,3-dihydroindene-2,2'-3H-pyran]-4'-ylidene]acetonitrile?

The InChIKey is VUUAKFHOMIQBHO-MNWHNMFASA-N. The full InChI is InChI=1S/C35H31N3O.C33H27N3O.C30H29N3O.C29H27N3O/c1-37-34(25-36)31-21-33(39-35(24-31)22-29-9-5-6-10-30(29)23-35)16-13-26-11-14-32(15-12-26)38-19-17-28(18-20-38)27-7-3-2-4-8-27;1-35-31(23-34)28-19-30(37-33(22-28)20-26-8-2-3-9-27(26)21-33)17-14-24-12-15-29(16-13-24)36-18-6-10-25-7-4-5-11-32(25)36;1-32-28(22-31)25-20-27(34-30(21-25)17-5-2-6-18-30)16-13-23-11-14-26(15-12-23)33-19-7-9-24-8-3-4-10-29(24)33;1-31-27(21-30)24-19-26(33-29(20-24)16-4-5-17-29)15-12-22-10-13-25(14-11-22)32-18-6-8-23-7-2-3-9-28(23)32/h2-16,21,28H,17-20,22-24H2;2-5,7-9,11-17,19H,6,10,18,20-22H2;3-4,8,10-16,20H,2,5-7,9,17-19,21H2;2-3,7,9-15,19H,4-6,8,16-18,20H2/b16-13+,34-31+;17-14+,31-28+;16-13+,28-25+;15-12+,27-24+.

What are the key properties of (2Z)-2-[7-[(E)-2-[4-(3,4-dihydro-2H-quinolin-1-yl)phenyl]ethenyl]-6-oxaspiro[4.5]dec-7-en-9-ylidene]-2-isocyanoacetonitrile;(2Z)-2-[2-[(E)-2-[4-(3,4-dihydro-2H-quinolin-1-yl)phenyl]ethenyl]-1-oxaspiro[5.5]undec-2-en-4-ylidene]-2-isocyanoacetonitrile;(2Z)-2-[6'-[(E)-2-[4-(3,4-dihydro-2H-quinolin-1-yl)phenyl]ethenyl]spiro[1,3-dihydroindene-2,2'-3H-pyran]-4'-ylidene]-2-isocyanoacetonitrile;(2Z)-2-isocyano-2-[6'-[(E)-2-[4-(4-phenylpiperidin-1-yl)phenyl]ethenyl]spiro[1,3-dihydroindene-2,2'-3H-pyran]-4'-ylidene]acetonitrile?

(2Z)-2-[7-[(E)-2-[4-(3,4-dihydro-2H-quinolin-1-yl)phenyl]ethenyl]-6-oxaspiro[4.5]dec-7-en-9-ylidene]-2-isocyanoacetonitrile;(2Z)-2-[2-[(E)-2-[4-(3,4-dihydro-2H-quinolin-1-yl)phenyl]ethenyl]-1-oxaspiro[5.5]undec-2-en-4-ylidene]-2-isocyanoacetonitrile;(2Z)-2-[6'-[(E)-2-[4-(3,4-dihydro-2H-quinolin-1-yl)phenyl]ethenyl]spiro[1,3-dihydroindene-2,2'-3H-pyran]-4'-ylidene]-2-isocyanoacetonitrile;(2Z)-2-isocyano-2-[6'-[(E)-2-[4-(4-phenylpiperidin-1-yl)phenyl]ethenyl]spiro[1,3-dihydroindene-2,2'-3H-pyran]-4'-ylidene]acetonitrile has a molecular weight of 1872.39 g/mol, XLogP of 29.53, 13 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2Z)-2-[7-[(E)-2-[4-(3,4-dihydro-2H-quinolin-1-yl)phenyl]ethenyl]-6-oxaspiro[4.5]dec-7-en-9-ylidene]-2-isocyanoacetonitrile;(2Z)-2-[2-[(E)-2-[4-(3,4-dihydro-2H-quinolin-1-yl)phenyl]ethenyl]-1-oxaspiro[5.5]undec-2-en-4-ylidene]-2-isocyanoacetonitrile;(2Z)-2-[6'-[(E)-2-[4-(3,4-dihydro-2H-quinolin-1-yl)phenyl]ethenyl]spiro[1,3-dihydroindene-2,2'-3H-pyran]-4'-ylidene]-2-isocyanoacetonitrile;(2Z)-2-isocyano-2-[6'-[(E)-2-[4-(4-phenylpiperidin-1-yl)phenyl]ethenyl]spiro[1,3-dihydroindene-2,2'-3H-pyran]-4'-ylidene]acetonitrile is sourced from PubChem (CID 161405477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).