(E)-1-[4-[(7S)-7-[3-[(E)-3-[4-[(7R)-7-(3,4-dihydro-2H-quinolin-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydroquinazolin-4-yl]piperazin-1-yl]-3-oxoprop-1-enyl]-3,4-dihydro-2H-quinolin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydroquinazolin-4-yl]piperazin-1-yl]-4-(dimethylamino)but-2-en-1-one

C63H85N13O4 — CID 167030994

About (E)-1-[4-[(7S)-7-[3-[(E)-3-[4-[(7R)-7-(3,4-dihydro-2H-quinolin-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydroquinazolin-4-yl]piperazin-1-yl]-3-oxoprop-1-enyl]-3,4-dihydro-2H-quinolin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydroquinazolin-4-yl]piperazin-1-yl]-4-(dimethylamino)but-2-en-1-one

(E)-1-[4-[(7S)-7-[3-[(E)-3-[4-[(7R)-7-(3,4-dihydro-2H-quinolin-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydroquinazolin-4-yl]piperazin-1-yl]-3-oxoprop-1-enyl]-3,4-dihydro-2H-quinolin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydroquinazolin-4-yl]piperazin-1-yl]-4-(dimethylamino)but-2-en-1-one (PubChem CID 167030994) has the molecular formula C63H85N13O4 and a molecular weight of 1088.46 g/mol. Its IUPAC name is (E)-1-[4-[(7S)-7-[3-[(E)-3-[4-[(7R)-7-(3,4-dihydro-2H-quinolin-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydroquinazolin-4-yl]piperazin-1-yl]-3-oxoprop-1-enyl]-3,4-dihydro-2H-quinolin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydroquinazolin-4-yl]piperazin-1-yl]-4-(dimethylamino)but-2-en-1-one.

Molecular Properties

• Compound Name: (E)-1-[4-[(7S)-7-[3-[(E)-3-[4-[(7R)-7-(3,4-dihydro-2H-quinolin-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydroquinazolin-4-yl]piperazin-1-yl]-3-oxoprop-1-enyl]-3,4-dihydro-2H-quinolin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydroquinazolin-4-yl]piperazin-1-yl]-4-(dimethylamino)but-2-en-1-one
• PubChem CID: 167030994
• Molecular Formula: C63H85N13O4
• Molecular Weight: 1088.46 g/mol
• Exact Mass: 1087.68
• IUPAC Name: (E)-1-[4-[(7S)-7-[3-[(E)-3-[4-[(7R)-7-(3,4-dihydro-2H-quinolin-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydroquinazolin-4-yl]piperazin-1-yl]-3-oxoprop-1-enyl]-3,4-dihydro-2H-quinolin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydroquinazolin-4-yl]piperazin-1-yl]-4-(dimethylamino)but-2-en-1-one
• SMILES: CN(C)C/C=C/C(=O)N1CCN(c2nc(OC[C@@H]3CCCN3C)nc3c2CC[C@H](N2CC(/C=C/C(=O)N4CCN(c5nc(OC[C@@H]6CCCN6C)nc6c5CC[C@@H](N5CCCc7ccccc75)C6)CC4)Cc4ccccc42)C3)CC1
• InChI: InChI=1S/C63H85N13O4/c1-68(2)27-12-20-58(77)71-31-35-73(36-32-71)61-53-25-23-49(41-55(53)65-63(67-61)80-44-51-17-11-29-70(51)4)76-42-45(39-47-14-6-8-19-57(47)76)21-26-59(78)72-33-37-74(38-34-72)60-52-24-22-48(75-30-9-15-46-13-5-7-18-56(46)75)40-54(52)64-62(66-60)79-43-50-16-10-28-69(50)3/h5-8,12-14,18-21,26,45,48-51H,9-11,15-17,22-25,27-44H2,1-4H3/b20-12+,26-21+/t45?,48-,49+,50+,51+/m1/s1
• InChIKey: JIRQECIREOALAY-UQYLUQIHSA-N
• XLogP: 5.73
• TPSA: 133.32 Ų
• H-Bond Acceptors: 15
• Rotatable Bonds: 15
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1088.46
LogP ≤ 5	5.73
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-1-[4-[(7S)-7-[3-[(E)-3-[4-[(7R)-7-(3,4-dihydro-2H-quinolin-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydroquinazolin-4-yl]piperazin-1-yl]-3-oxoprop-1-enyl]-3,4-dihydro-2H-quinolin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydroquinazolin-4-yl]piperazin-1-yl]-4-(dimethylamino)but-2-en-1-one?

The IUPAC name of (E)-1-[4-[(7S)-7-[3-[(E)-3-[4-[(7R)-7-(3,4-dihydro-2H-quinolin-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydroquinazolin-4-yl]piperazin-1-yl]-3-oxoprop-1-enyl]-3,4-dihydro-2H-quinolin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydroquinazolin-4-yl]piperazin-1-yl]-4-(dimethylamino)but-2-en-1-one (CID 167030994) is (E)-1-[4-[(7S)-7-[3-[(E)-3-[4-[(7R)-7-(3,4-dihydro-2H-quinolin-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydroquinazolin-4-yl]piperazin-1-yl]-3-oxoprop-1-enyl]-3,4-dihydro-2H-quinolin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydroquinazolin-4-yl]piperazin-1-yl]-4-(dimethylamino)but-2-en-1-one.

What is the SMILES notation for (E)-1-[4-[(7S)-7-[3-[(E)-3-[4-[(7R)-7-(3,4-dihydro-2H-quinolin-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydroquinazolin-4-yl]piperazin-1-yl]-3-oxoprop-1-enyl]-3,4-dihydro-2H-quinolin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydroquinazolin-4-yl]piperazin-1-yl]-4-(dimethylamino)but-2-en-1-one?

The canonical SMILES for (E)-1-[4-[(7S)-7-[3-[(E)-3-[4-[(7R)-7-(3,4-dihydro-2H-quinolin-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydroquinazolin-4-yl]piperazin-1-yl]-3-oxoprop-1-enyl]-3,4-dihydro-2H-quinolin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydroquinazolin-4-yl]piperazin-1-yl]-4-(dimethylamino)but-2-en-1-one is CN(C)C/C=C/C(=O)N1CCN(c2nc(OC[C@@H]3CCCN3C)nc3c2CC[C@H](N2CC(/C=C/C(=O)N4CCN(c5nc(OC[C@@H]6CCCN6C)nc6c5CC[C@@H](N5CCCc7ccccc75)C6)CC4)Cc4ccccc42)C3)CC1.

What is the InChIKey of (E)-1-[4-[(7S)-7-[3-[(E)-3-[4-[(7R)-7-(3,4-dihydro-2H-quinolin-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydroquinazolin-4-yl]piperazin-1-yl]-3-oxoprop-1-enyl]-3,4-dihydro-2H-quinolin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydroquinazolin-4-yl]piperazin-1-yl]-4-(dimethylamino)but-2-en-1-one?

The InChIKey is JIRQECIREOALAY-UQYLUQIHSA-N. The full InChI is InChI=1S/C63H85N13O4/c1-68(2)27-12-20-58(77)71-31-35-73(36-32-71)61-53-25-23-49(41-55(53)65-63(67-61)80-44-51-17-11-29-70(51)4)76-42-45(39-47-14-6-8-19-57(47)76)21-26-59(78)72-33-37-74(38-34-72)60-52-24-22-48(75-30-9-15-46-13-5-7-18-56(46)75)40-54(52)64-62(66-60)79-43-50-16-10-28-69(50)3/h5-8,12-14,18-21,26,45,48-51H,9-11,15-17,22-25,27-44H2,1-4H3/b20-12+,26-21+/t45?,48-,49+,50+,51+/m1/s1.

What are the key properties of (E)-1-[4-[(7S)-7-[3-[(E)-3-[4-[(7R)-7-(3,4-dihydro-2H-quinolin-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydroquinazolin-4-yl]piperazin-1-yl]-3-oxoprop-1-enyl]-3,4-dihydro-2H-quinolin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydroquinazolin-4-yl]piperazin-1-yl]-4-(dimethylamino)but-2-en-1-one?

(E)-1-[4-[(7S)-7-[3-[(E)-3-[4-[(7R)-7-(3,4-dihydro-2H-quinolin-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydroquinazolin-4-yl]piperazin-1-yl]-3-oxoprop-1-enyl]-3,4-dihydro-2H-quinolin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydroquinazolin-4-yl]piperazin-1-yl]-4-(dimethylamino)but-2-en-1-one has a molecular weight of 1088.46 g/mol, XLogP of 5.73, 15 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-1-[4-[(7S)-7-[3-[(E)-3-[4-[(7R)-7-(3,4-dihydro-2H-quinolin-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydroquinazolin-4-yl]piperazin-1-yl]-3-oxoprop-1-enyl]-3,4-dihydro-2H-quinolin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydroquinazolin-4-yl]piperazin-1-yl]-4-(dimethylamino)but-2-en-1-one is sourced from PubChem (CID 167030994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).