ethyl 1-[2-(2,4-dioxo-1H-quinazolin-3-yl)ethyl]-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrol-2-yl]piperidine-3-carboxylate

C27H34N4O6 — CID 145011248

About ethyl 1-[2-(2,4-dioxo-1H-quinazolin-3-yl)ethyl]-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrol-2-yl]piperidine-3-carboxylate

ethyl 1-[2-(2,4-dioxo-1H-quinazolin-3-yl)ethyl]-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrol-2-yl]piperidine-3-carboxylate (PubChem CID 145011248) has the molecular formula C27H34N4O6 and a molecular weight of 510.59 g/mol. Its IUPAC name is ethyl 1-[2-(2,4-dioxo-1H-quinazolin-3-yl)ethyl]-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrol-2-yl]piperidine-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 1-[2-(2,4-dioxo-1H-quinazolin-3-yl)ethyl]-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrol-2-yl]piperidine-3-carboxylate
• PubChem CID: 145011248
• Molecular Formula: C27H34N4O6
• Molecular Weight: 510.59 g/mol
• Exact Mass: 510.25
• IUPAC Name: ethyl 1-[2-(2,4-dioxo-1H-quinazolin-3-yl)ethyl]-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrol-2-yl]piperidine-3-carboxylate
• SMILES: CCOC(=O)C1CN(CCn2c(=O)[nH]c3ccccc3c2=O)CCC1c1cccn1C(=O)OC(C)(C)C
• InChI: InChI=1S/C27H34N4O6/c1-5-36-24(33)20-17-29(15-16-31-23(32)19-9-6-7-10-21(19)28-25(31)34)14-12-18(20)22-11-8-13-30(22)26(35)37-27(2,3)4/h6-11,13,18,20H,5,12,14-17H2,1-4H3,(H,28,34)
• InChIKey: KKNWAHGBVNQBEE-UHFFFAOYSA-N
• XLogP: 2.94
• TPSA: 115.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.59
LogP ≤ 5	2.94
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[2-(2,4-dioxo-1H-quinazolin-3-yl)ethyl]-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrol-2-yl]piperidine-3-carboxylate?

The IUPAC name of ethyl 1-[2-(2,4-dioxo-1H-quinazolin-3-yl)ethyl]-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrol-2-yl]piperidine-3-carboxylate (CID 145011248) is ethyl 1-[2-(2,4-dioxo-1H-quinazolin-3-yl)ethyl]-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrol-2-yl]piperidine-3-carboxylate.

What is the SMILES notation for ethyl 1-[2-(2,4-dioxo-1H-quinazolin-3-yl)ethyl]-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrol-2-yl]piperidine-3-carboxylate?

The canonical SMILES for ethyl 1-[2-(2,4-dioxo-1H-quinazolin-3-yl)ethyl]-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrol-2-yl]piperidine-3-carboxylate is CCOC(=O)C1CN(CCn2c(=O)[nH]c3ccccc3c2=O)CCC1c1cccn1C(=O)OC(C)(C)C.

What is the InChIKey of ethyl 1-[2-(2,4-dioxo-1H-quinazolin-3-yl)ethyl]-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrol-2-yl]piperidine-3-carboxylate?

The InChIKey is KKNWAHGBVNQBEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N4O6/c1-5-36-24(33)20-17-29(15-16-31-23(32)19-9-6-7-10-21(19)28-25(31)34)14-12-18(20)22-11-8-13-30(22)26(35)37-27(2,3)4/h6-11,13,18,20H,5,12,14-17H2,1-4H3,(H,28,34).

What are the key properties of ethyl 1-[2-(2,4-dioxo-1H-quinazolin-3-yl)ethyl]-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrol-2-yl]piperidine-3-carboxylate?

ethyl 1-[2-(2,4-dioxo-1H-quinazolin-3-yl)ethyl]-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrol-2-yl]piperidine-3-carboxylate has a molecular weight of 510.59 g/mol, XLogP of 2.94, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 1-[2-(2,4-dioxo-1H-quinazolin-3-yl)ethyl]-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrol-2-yl]piperidine-3-carboxylate is sourced from PubChem (CID 145011248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).