tert-butyl (3R,4R)-3-[[(4R,10bS)-2-(8-cyanoquinolin-5-yl)-4,9-dimethyl-3,4,6,10b-tetrahydro-1H-pyrazino[2,1-a]isoindol-8-yl]amino]-4-methoxypyrrolidine-1-carboxylate

C33H40N6O3 — CID 146271487

About tert-butyl (3R,4R)-3-[[(4R,10bS)-2-(8-cyanoquinolin-5-yl)-4,9-dimethyl-3,4,6,10b-tetrahydro-1H-pyrazino[2,1-a]isoindol-8-yl]amino]-4-methoxypyrrolidine-1-carboxylate

tert-butyl (3R,4R)-3-[[(4R,10bS)-2-(8-cyanoquinolin-5-yl)-4,9-dimethyl-3,4,6,10b-tetrahydro-1H-pyrazino[2,1-a]isoindol-8-yl]amino]-4-methoxypyrrolidine-1-carboxylate (PubChem CID 146271487) has the molecular formula C33H40N6O3 and a molecular weight of 568.72 g/mol. Its IUPAC name is tert-butyl (3R,4R)-3-[[(4R,10bS)-2-(8-cyanoquinolin-5-yl)-4,9-dimethyl-3,4,6,10b-tetrahydro-1H-pyrazino[2,1-a]isoindol-8-yl]amino]-4-methoxypyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (3R,4R)-3-[[(4R,10bS)-2-(8-cyanoquinolin-5-yl)-4,9-dimethyl-3,4,6,10b-tetrahydro-1H-pyrazino[2,1-a]isoindol-8-yl]amino]-4-methoxypyrrolidine-1-carboxylate
• PubChem CID: 146271487
• Molecular Formula: C33H40N6O3
• Molecular Weight: 568.72 g/mol
• Exact Mass: 568.32
• IUPAC Name: tert-butyl (3R,4R)-3-[[(4R,10bS)-2-(8-cyanoquinolin-5-yl)-4,9-dimethyl-3,4,6,10b-tetrahydro-1H-pyrazino[2,1-a]isoindol-8-yl]amino]-4-methoxypyrrolidine-1-carboxylate
• SMILES: CO[C@@H]1CN(C(=O)OC(C)(C)C)C[C@H]1Nc1cc2c(cc1C)[C@H]1CN(c3ccc(C#N)c4ncccc34)C[C@@H](C)N1C2
• InChI: InChI=1S/C33H40N6O3/c1-20-12-25-23(13-26(20)36-27-17-38(19-30(27)41-6)32(40)42-33(3,4)5)16-39-21(2)15-37(18-29(25)39)28-10-9-22(14-34)31-24(28)8-7-11-35-31/h7-13,21,27,29-30,36H,15-19H2,1-6H3/t21-,27-,29-,30-/m1/s1
• InChIKey: MEFUMTGULKYRGG-VARYHHITSA-N
• XLogP: 5.23
• TPSA: 93.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	568.72
LogP ≤ 5	5.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R,4R)-3-[[(4R,10bS)-2-(8-cyanoquinolin-5-yl)-4,9-dimethyl-3,4,6,10b-tetrahydro-1H-pyrazino[2,1-a]isoindol-8-yl]amino]-4-methoxypyrrolidine-1-carboxylate?

The IUPAC name of tert-butyl (3R,4R)-3-[[(4R,10bS)-2-(8-cyanoquinolin-5-yl)-4,9-dimethyl-3,4,6,10b-tetrahydro-1H-pyrazino[2,1-a]isoindol-8-yl]amino]-4-methoxypyrrolidine-1-carboxylate (CID 146271487) is tert-butyl (3R,4R)-3-[[(4R,10bS)-2-(8-cyanoquinolin-5-yl)-4,9-dimethyl-3,4,6,10b-tetrahydro-1H-pyrazino[2,1-a]isoindol-8-yl]amino]-4-methoxypyrrolidine-1-carboxylate.

What is the SMILES notation for tert-butyl (3R,4R)-3-[[(4R,10bS)-2-(8-cyanoquinolin-5-yl)-4,9-dimethyl-3,4,6,10b-tetrahydro-1H-pyrazino[2,1-a]isoindol-8-yl]amino]-4-methoxypyrrolidine-1-carboxylate?

The canonical SMILES for tert-butyl (3R,4R)-3-[[(4R,10bS)-2-(8-cyanoquinolin-5-yl)-4,9-dimethyl-3,4,6,10b-tetrahydro-1H-pyrazino[2,1-a]isoindol-8-yl]amino]-4-methoxypyrrolidine-1-carboxylate is CO[C@@H]1CN(C(=O)OC(C)(C)C)C[C@H]1Nc1cc2c(cc1C)[C@H]1CN(c3ccc(C#N)c4ncccc34)C[C@@H](C)N1C2.

What is the InChIKey of tert-butyl (3R,4R)-3-[[(4R,10bS)-2-(8-cyanoquinolin-5-yl)-4,9-dimethyl-3,4,6,10b-tetrahydro-1H-pyrazino[2,1-a]isoindol-8-yl]amino]-4-methoxypyrrolidine-1-carboxylate?

The InChIKey is MEFUMTGULKYRGG-VARYHHITSA-N. The full InChI is InChI=1S/C33H40N6O3/c1-20-12-25-23(13-26(20)36-27-17-38(19-30(27)41-6)32(40)42-33(3,4)5)16-39-21(2)15-37(18-29(25)39)28-10-9-22(14-34)31-24(28)8-7-11-35-31/h7-13,21,27,29-30,36H,15-19H2,1-6H3/t21-,27-,29-,30-/m1/s1.

What are the key properties of tert-butyl (3R,4R)-3-[[(4R,10bS)-2-(8-cyanoquinolin-5-yl)-4,9-dimethyl-3,4,6,10b-tetrahydro-1H-pyrazino[2,1-a]isoindol-8-yl]amino]-4-methoxypyrrolidine-1-carboxylate?

tert-butyl (3R,4R)-3-[[(4R,10bS)-2-(8-cyanoquinolin-5-yl)-4,9-dimethyl-3,4,6,10b-tetrahydro-1H-pyrazino[2,1-a]isoindol-8-yl]amino]-4-methoxypyrrolidine-1-carboxylate has a molecular weight of 568.72 g/mol, XLogP of 5.23, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (3R,4R)-3-[[(4R,10bS)-2-(8-cyanoquinolin-5-yl)-4,9-dimethyl-3,4,6,10b-tetrahydro-1H-pyrazino[2,1-a]isoindol-8-yl]amino]-4-methoxypyrrolidine-1-carboxylate is sourced from PubChem (CID 146271487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).