Ethyl (3S,4S)-1-[2-(2,4-dioxo-1H-quinazolin-3-yl)ethyl]-4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]piperidine-3-carboxylate

C₂₉H₃₆N₄O₆ — CID 118857843

About Ethyl (3S,4S)-1-[2-(2,4-dioxo-1H-quinazolin-3-yl)ethyl]-4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]piperidine-3-carboxylate

Ethyl (3S,4S)-1-[2-(2,4-dioxo-1H-quinazolin-3-yl)ethyl]-4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]piperidine-3-carboxylate (PubChem CID 118857843) has the molecular formula C₂₉H₃₆N₄O₆ and a molecular weight of 536.63 g/mol. Its IUPAC name is ethyl (3S,4S)-1-[2-(2,4-dioxo-1H-quinazolin-3-yl)ethyl]-4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]piperidine-3-carboxylate.

Molecular Properties

• Compound Name: Ethyl (3S,4S)-1-[2-(2,4-dioxo-1H-quinazolin-3-yl)ethyl]-4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]piperidine-3-carboxylate
• PubChem CID: 118857843
• Molecular Formula: C₂₉H₃₆N₄O₆
• Molecular Weight: 536.63 g/mol
• Exact Mass: 536.26
• IUPAC Name: ethyl (3S,4S)-1-[2-(2,4-dioxo-1H-quinazolin-3-yl)ethyl]-4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]piperidine-3-carboxylate
• SMILES: CCOC(=O)[C@@H]1CN(CCn2c(=O)[nH]c3ccccc3c2=O)CC[C@@H]1c1cccc(NC(=O)OC(C)(C)C)c1
• InChI: InChI=1S/C29H36N4O6/c1-5-38-26(35)23-18-32(15-16-33-25(34)22-11-6-7-12-24(22)31-27(33)36)14-13-21(23)19-9-8-10-20(17-19)30-28(37)39-29(2,3)4/h6-12,17,21,23H,5,13-16,18H2,1-4H3,(H,30,37)(H,31,36)/t21-,23-/m1/s1
• InChIKey: BQSDARJIKRWRGU-FYYLOGMGSA-N
• XLogP: 3.71
• TPSA: 122.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.63
LogP ≤ 5	3.71
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of Ethyl (3S,4S)-1-[2-(2,4-dioxo-1H-quinazolin-3-yl)ethyl]-4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]piperidine-3-carboxylate (CID 118857843) is ethyl (3S,4S)-1-[2-(2,4-dioxo-1H-quinazolin-3-yl)ethyl]-4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]piperidine-3-carboxylate.

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

The canonical SMILES for Ethyl (3S,4S)-1-[2-(2,4-dioxo-1H-quinazolin-3-yl)ethyl]-4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]piperidine-3-carboxylate is CCOC(=O)[C@@H]1CN(CCn2c(=O)[nH]c3ccccc3c2=O)CC[C@@H]1c1cccc(NC(=O)OC(C)(C)C)c1.

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

The InChIKey is BQSDARJIKRWRGU-FYYLOGMGSA-N. The full InChI is InChI=1S/C29H36N4O6/c1-5-38-26(35)23-18-32(15-16-33-25(34)22-11-6-7-12-24(22)31-27(33)36)14-13-21(23)19-9-8-10-20(17-19)30-28(37)39-29(2,3)4/h6-12,17,21,23H,5,13-16,18H2,1-4H3,(H,30,37)(H,31,36)/t21-,23-/m1/s1.

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

Ethyl (3S,4S)-1-[2-(2,4-dioxo-1H-quinazolin-3-yl)ethyl]-4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]piperidine-3-carboxylate has a molecular weight of 536.63 g/mol, XLogP of 3.71, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for Ethyl (3S,4S)-1-[2-(2,4-dioxo-1H-quinazolin-3-yl)ethyl]-4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]piperidine-3-carboxylate is sourced from PubChem (CID 118857843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 118857843 — identifiers, structure, computed properties (public domain)

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