2-[1-[(E)-4-(dimethylamino)but-2-enoyl]-4-[8-methyl-2'-[(1-methylpyrrolidin-2-yl)methoxy]spiro[2,4-dihydro-1H-naphthalene-3,7'-6,8-dihydro-5H-quinazoline]-4'-yl]piperazin-2-yl]acetonitrile

C36H49N7O2 — CID 165015673

About 2-[1-[(E)-4-(dimethylamino)but-2-enoyl]-4-[8-methyl-2'-[(1-methylpyrrolidin-2-yl)methoxy]spiro[2,4-dihydro-1H-naphthalene-3,7'-6,8-dihydro-5H-quinazoline]-4'-yl]piperazin-2-yl]acetonitrile

2-[1-[(E)-4-(dimethylamino)but-2-enoyl]-4-[8-methyl-2'-[(1-methylpyrrolidin-2-yl)methoxy]spiro[2,4-dihydro-1H-naphthalene-3,7'-6,8-dihydro-5H-quinazoline]-4'-yl]piperazin-2-yl]acetonitrile (PubChem CID 165015673) has the molecular formula C36H49N7O2 and a molecular weight of 611.84 g/mol. Its IUPAC name is 2-[1-[(E)-4-(dimethylamino)but-2-enoyl]-4-[8-methyl-2'-[(1-methylpyrrolidin-2-yl)methoxy]spiro[2,4-dihydro-1H-naphthalene-3,7'-6,8-dihydro-5H-quinazoline]-4'-yl]piperazin-2-yl]acetonitrile.

Molecular Properties

• Compound Name: 2-[1-[(E)-4-(dimethylamino)but-2-enoyl]-4-[8-methyl-2'-[(1-methylpyrrolidin-2-yl)methoxy]spiro[2,4-dihydro-1H-naphthalene-3,7'-6,8-dihydro-5H-quinazoline]-4'-yl]piperazin-2-yl]acetonitrile
• PubChem CID: 165015673
• Molecular Formula: C36H49N7O2
• Molecular Weight: 611.84 g/mol
• Exact Mass: 611.39
• IUPAC Name: 2-[1-[(E)-4-(dimethylamino)but-2-enoyl]-4-[8-methyl-2'-[(1-methylpyrrolidin-2-yl)methoxy]spiro[2,4-dihydro-1H-naphthalene-3,7'-6,8-dihydro-5H-quinazoline]-4'-yl]piperazin-2-yl]acetonitrile
• SMILES: Cc1cccc2c1CCC1(CCc3c(nc(OCC4CCCN4C)nc3N3CCN(C(=O)/C=C/CN(C)C)C(CC#N)C3)C1)C2
• InChI: InChI=1S/C36H49N7O2/c1-26-8-5-9-27-22-36(15-12-30(26)27)16-13-31-32(23-36)38-35(45-25-29-10-6-19-41(29)4)39-34(31)42-20-21-43(28(24-42)14-17-37)33(44)11-7-18-40(2)3/h5,7-9,11,28-29H,6,10,12-16,18-25H2,1-4H3/b11-7+
• InChIKey: WLIBVKQCUKHDQA-YRNVUSSQSA-N
• XLogP: 3.97
• TPSA: 88.83 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	611.84
LogP ≤ 5	3.97
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(E)-4-(dimethylamino)but-2-enoyl]-4-[8-methyl-2'-[(1-methylpyrrolidin-2-yl)methoxy]spiro[2,4-dihydro-1H-naphthalene-3,7'-6,8-dihydro-5H-quinazoline]-4'-yl]piperazin-2-yl]acetonitrile?

The IUPAC name of 2-[1-[(E)-4-(dimethylamino)but-2-enoyl]-4-[8-methyl-2'-[(1-methylpyrrolidin-2-yl)methoxy]spiro[2,4-dihydro-1H-naphthalene-3,7'-6,8-dihydro-5H-quinazoline]-4'-yl]piperazin-2-yl]acetonitrile (CID 165015673) is 2-[1-[(E)-4-(dimethylamino)but-2-enoyl]-4-[8-methyl-2'-[(1-methylpyrrolidin-2-yl)methoxy]spiro[2,4-dihydro-1H-naphthalene-3,7'-6,8-dihydro-5H-quinazoline]-4'-yl]piperazin-2-yl]acetonitrile.

What is the SMILES notation for 2-[1-[(E)-4-(dimethylamino)but-2-enoyl]-4-[8-methyl-2'-[(1-methylpyrrolidin-2-yl)methoxy]spiro[2,4-dihydro-1H-naphthalene-3,7'-6,8-dihydro-5H-quinazoline]-4'-yl]piperazin-2-yl]acetonitrile?

The canonical SMILES for 2-[1-[(E)-4-(dimethylamino)but-2-enoyl]-4-[8-methyl-2'-[(1-methylpyrrolidin-2-yl)methoxy]spiro[2,4-dihydro-1H-naphthalene-3,7'-6,8-dihydro-5H-quinazoline]-4'-yl]piperazin-2-yl]acetonitrile is Cc1cccc2c1CCC1(CCc3c(nc(OCC4CCCN4C)nc3N3CCN(C(=O)/C=C/CN(C)C)C(CC#N)C3)C1)C2.

What is the InChIKey of 2-[1-[(E)-4-(dimethylamino)but-2-enoyl]-4-[8-methyl-2'-[(1-methylpyrrolidin-2-yl)methoxy]spiro[2,4-dihydro-1H-naphthalene-3,7'-6,8-dihydro-5H-quinazoline]-4'-yl]piperazin-2-yl]acetonitrile?

The InChIKey is WLIBVKQCUKHDQA-YRNVUSSQSA-N. The full InChI is InChI=1S/C36H49N7O2/c1-26-8-5-9-27-22-36(15-12-30(26)27)16-13-31-32(23-36)38-35(45-25-29-10-6-19-41(29)4)39-34(31)42-20-21-43(28(24-42)14-17-37)33(44)11-7-18-40(2)3/h5,7-9,11,28-29H,6,10,12-16,18-25H2,1-4H3/b11-7+.

What are the key properties of 2-[1-[(E)-4-(dimethylamino)but-2-enoyl]-4-[8-methyl-2'-[(1-methylpyrrolidin-2-yl)methoxy]spiro[2,4-dihydro-1H-naphthalene-3,7'-6,8-dihydro-5H-quinazoline]-4'-yl]piperazin-2-yl]acetonitrile?

2-[1-[(E)-4-(dimethylamino)but-2-enoyl]-4-[8-methyl-2'-[(1-methylpyrrolidin-2-yl)methoxy]spiro[2,4-dihydro-1H-naphthalene-3,7'-6,8-dihydro-5H-quinazoline]-4'-yl]piperazin-2-yl]acetonitrile has a molecular weight of 611.84 g/mol, XLogP of 3.97, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[(E)-4-(dimethylamino)but-2-enoyl]-4-[8-methyl-2'-[(1-methylpyrrolidin-2-yl)methoxy]spiro[2,4-dihydro-1H-naphthalene-3,7'-6,8-dihydro-5H-quinazoline]-4'-yl]piperazin-2-yl]acetonitrile is sourced from PubChem (CID 165015673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).