2-(2,3-dihydro-1H-inden-5-ylmethyl)-1-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-4-[4-(2-oxo-5,6-didehydro-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]butane-1,4-dione

C37H48N6O3 — CID 142887011

About 2-(2,3-dihydro-1H-inden-5-ylmethyl)-1-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-4-[4-(2-oxo-5,6-didehydro-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]butane-1,4-dione

2-(2,3-dihydro-1H-inden-5-ylmethyl)-1-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-4-[4-(2-oxo-5,6-didehydro-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]butane-1,4-dione (PubChem CID 142887011) has the molecular formula C37H48N6O3 and a molecular weight of 624.83 g/mol. Its IUPAC name is 2-(2,3-dihydro-1H-inden-5-ylmethyl)-1-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-4-[4-(2-oxo-5,6-didehydro-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]butane-1,4-dione.

Molecular Properties

• Compound Name: 2-(2,3-dihydro-1H-inden-5-ylmethyl)-1-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-4-[4-(2-oxo-5,6-didehydro-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]butane-1,4-dione
• PubChem CID: 142887011
• Molecular Formula: C37H48N6O3
• Molecular Weight: 624.83 g/mol
• Exact Mass: 624.38
• IUPAC Name: 2-(2,3-dihydro-1H-inden-5-ylmethyl)-1-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-4-[4-(2-oxo-5,6-didehydro-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]butane-1,4-dione
• SMILES: CN1CCN(C2CCN(C(=O)C(CC(=O)N3CCC(N4Cc5c#cccc5NC4=O)CC3)Cc3ccc4c(c3)CCC4)CC2)CC1
• InChI: InChI=1S/C37H48N6O3/c1-39-19-21-40(22-20-39)32-11-17-42(18-12-32)36(45)31(24-27-9-10-28-6-4-7-29(28)23-27)25-35(44)41-15-13-33(14-16-41)43-26-30-5-2-3-8-34(30)38-37(43)46/h3,8-10,23,31-33H,4,6-7,11-22,24-26H2,1H3,(H,38,46)
• InChIKey: UYQCTOACUQWIRT-UHFFFAOYSA-N
• XLogP: 3.60
• TPSA: 79.44 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	624.83
LogP ≤ 5	3.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-(2,3-dihydro-1H-inden-5-ylmethyl)-1-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-4-[4-(2-oxo-5,6-didehydro-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]butane-1,4-dione?

The IUPAC name of 2-(2,3-dihydro-1H-inden-5-ylmethyl)-1-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-4-[4-(2-oxo-5,6-didehydro-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]butane-1,4-dione (CID 142887011) is 2-(2,3-dihydro-1H-inden-5-ylmethyl)-1-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-4-[4-(2-oxo-5,6-didehydro-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]butane-1,4-dione.

What is the SMILES notation for 2-(2,3-dihydro-1H-inden-5-ylmethyl)-1-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-4-[4-(2-oxo-5,6-didehydro-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]butane-1,4-dione?

The canonical SMILES for 2-(2,3-dihydro-1H-inden-5-ylmethyl)-1-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-4-[4-(2-oxo-5,6-didehydro-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]butane-1,4-dione is CN1CCN(C2CCN(C(=O)C(CC(=O)N3CCC(N4Cc5c#cccc5NC4=O)CC3)Cc3ccc4c(c3)CCC4)CC2)CC1.

What is the InChIKey of 2-(2,3-dihydro-1H-inden-5-ylmethyl)-1-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-4-[4-(2-oxo-5,6-didehydro-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]butane-1,4-dione?

The InChIKey is UYQCTOACUQWIRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H48N6O3/c1-39-19-21-40(22-20-39)32-11-17-42(18-12-32)36(45)31(24-27-9-10-28-6-4-7-29(28)23-27)25-35(44)41-15-13-33(14-16-41)43-26-30-5-2-3-8-34(30)38-37(43)46/h3,8-10,23,31-33H,4,6-7,11-22,24-26H2,1H3,(H,38,46).

What are the key properties of 2-(2,3-dihydro-1H-inden-5-ylmethyl)-1-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-4-[4-(2-oxo-5,6-didehydro-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]butane-1,4-dione?

2-(2,3-dihydro-1H-inden-5-ylmethyl)-1-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-4-[4-(2-oxo-5,6-didehydro-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]butane-1,4-dione has a molecular weight of 624.83 g/mol, XLogP of 3.60, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2,3-dihydro-1H-inden-5-ylmethyl)-1-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-4-[4-(2-oxo-5,6-didehydro-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]butane-1,4-dione is sourced from PubChem (CID 142887011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).