(1-phenylcyclobutyl) (3R)-4-[6-(2-ethoxy-3-pyridinyl)-2-[[(3R)-1-methylpyrrolidin-3-yl]carbamoyl]-3-pyridinyl]-3-ethylpiperazine-1-carboxylate

C35H44N6O4 — CID 151302137

About (1-phenylcyclobutyl) (3R)-4-[6-(2-ethoxy-3-pyridinyl)-2-[[(3R)-1-methylpyrrolidin-3-yl]carbamoyl]-3-pyridinyl]-3-ethylpiperazine-1-carboxylate

(1-phenylcyclobutyl) (3R)-4-[6-(2-ethoxy-3-pyridinyl)-2-[[(3R)-1-methylpyrrolidin-3-yl]carbamoyl]-3-pyridinyl]-3-ethylpiperazine-1-carboxylate (PubChem CID 151302137) has the molecular formula C35H44N6O4 and a molecular weight of 612.78 g/mol. Its IUPAC name is (1-phenylcyclobutyl) (3R)-4-[6-(2-ethoxy-3-pyridinyl)-2-[[(3R)-1-methylpyrrolidin-3-yl]carbamoyl]-3-pyridinyl]-3-ethylpiperazine-1-carboxylate.

Molecular Properties

• Compound Name: (1-phenylcyclobutyl) (3R)-4-[6-(2-ethoxy-3-pyridinyl)-2-[[(3R)-1-methylpyrrolidin-3-yl]carbamoyl]-3-pyridinyl]-3-ethylpiperazine-1-carboxylate
• PubChem CID: 151302137
• Molecular Formula: C35H44N6O4
• Molecular Weight: 612.78 g/mol
• Exact Mass: 612.34
• IUPAC Name: (1-phenylcyclobutyl) (3R)-4-[6-(2-ethoxy-3-pyridinyl)-2-[[(3R)-1-methylpyrrolidin-3-yl]carbamoyl]-3-pyridinyl]-3-ethylpiperazine-1-carboxylate
• SMILES: CCOc1ncccc1-c1ccc(N2CCN(C(=O)OC3(c4ccccc4)CCC3)C[C@H]2CC)c(C(=O)N[C@@H]2CCN(C)C2)n1
• InChI: InChI=1S/C35H44N6O4/c1-4-27-24-40(34(43)45-35(17-10-18-35)25-11-7-6-8-12-25)21-22-41(27)30-15-14-29(28-13-9-19-36-33(28)44-5-2)38-31(30)32(42)37-26-16-20-39(3)23-26/h6-9,11-15,19,26-27H,4-5,10,16-18,20-24H2,1-3H3,(H,37,42)/t26-,27-/m1/s1
• InChIKey: OCQLNUJXMFMLLU-KAYWLYCHSA-N
• XLogP: 5.09
• TPSA: 100.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	612.78
LogP ≤ 5	5.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (1-phenylcyclobutyl) (3R)-4-[6-(2-ethoxy-3-pyridinyl)-2-[[(3R)-1-methylpyrrolidin-3-yl]carbamoyl]-3-pyridinyl]-3-ethylpiperazine-1-carboxylate?

The IUPAC name of (1-phenylcyclobutyl) (3R)-4-[6-(2-ethoxy-3-pyridinyl)-2-[[(3R)-1-methylpyrrolidin-3-yl]carbamoyl]-3-pyridinyl]-3-ethylpiperazine-1-carboxylate (CID 151302137) is (1-phenylcyclobutyl) (3R)-4-[6-(2-ethoxy-3-pyridinyl)-2-[[(3R)-1-methylpyrrolidin-3-yl]carbamoyl]-3-pyridinyl]-3-ethylpiperazine-1-carboxylate.

What is the SMILES notation for (1-phenylcyclobutyl) (3R)-4-[6-(2-ethoxy-3-pyridinyl)-2-[[(3R)-1-methylpyrrolidin-3-yl]carbamoyl]-3-pyridinyl]-3-ethylpiperazine-1-carboxylate?

The canonical SMILES for (1-phenylcyclobutyl) (3R)-4-[6-(2-ethoxy-3-pyridinyl)-2-[[(3R)-1-methylpyrrolidin-3-yl]carbamoyl]-3-pyridinyl]-3-ethylpiperazine-1-carboxylate is CCOc1ncccc1-c1ccc(N2CCN(C(=O)OC3(c4ccccc4)CCC3)C[C@H]2CC)c(C(=O)N[C@@H]2CCN(C)C2)n1.

What is the InChIKey of (1-phenylcyclobutyl) (3R)-4-[6-(2-ethoxy-3-pyridinyl)-2-[[(3R)-1-methylpyrrolidin-3-yl]carbamoyl]-3-pyridinyl]-3-ethylpiperazine-1-carboxylate?

The InChIKey is OCQLNUJXMFMLLU-KAYWLYCHSA-N. The full InChI is InChI=1S/C35H44N6O4/c1-4-27-24-40(34(43)45-35(17-10-18-35)25-11-7-6-8-12-25)21-22-41(27)30-15-14-29(28-13-9-19-36-33(28)44-5-2)38-31(30)32(42)37-26-16-20-39(3)23-26/h6-9,11-15,19,26-27H,4-5,10,16-18,20-24H2,1-3H3,(H,37,42)/t26-,27-/m1/s1.

What are the key properties of (1-phenylcyclobutyl) (3R)-4-[6-(2-ethoxy-3-pyridinyl)-2-[[(3R)-1-methylpyrrolidin-3-yl]carbamoyl]-3-pyridinyl]-3-ethylpiperazine-1-carboxylate?

(1-phenylcyclobutyl) (3R)-4-[6-(2-ethoxy-3-pyridinyl)-2-[[(3R)-1-methylpyrrolidin-3-yl]carbamoyl]-3-pyridinyl]-3-ethylpiperazine-1-carboxylate has a molecular weight of 612.78 g/mol, XLogP of 5.09, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (1-phenylcyclobutyl) (3R)-4-[6-(2-ethoxy-3-pyridinyl)-2-[[(3R)-1-methylpyrrolidin-3-yl]carbamoyl]-3-pyridinyl]-3-ethylpiperazine-1-carboxylate is sourced from PubChem (CID 151302137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).