tert-butyl 2-[[[5-[2-[4-(6-bromo-1,3-benzodioxol-5-yl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]ethyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate

C42H51BrN4O8 — CID 58230614

About tert-butyl 2-[[[5-[2-[4-(6-bromo-1,3-benzodioxol-5-yl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]ethyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate

tert-butyl 2-[[[5-[2-[4-(6-bromo-1,3-benzodioxol-5-yl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]ethyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate (PubChem CID 58230614) has the molecular formula C42H51BrN4O8 and a molecular weight of 819.79 g/mol. Its IUPAC name is tert-butyl 2-[[[5-[2-[4-(6-bromo-1,3-benzodioxol-5-yl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]ethyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate.

Molecular Properties

• Compound Name: tert-butyl 2-[[[5-[2-[4-(6-bromo-1,3-benzodioxol-5-yl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]ethyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate
• PubChem CID: 58230614
• Molecular Formula: C42H51BrN4O8
• Molecular Weight: 819.79 g/mol
• Exact Mass: 818.29
• IUPAC Name: tert-butyl 2-[[[5-[2-[4-(6-bromo-1,3-benzodioxol-5-yl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]ethyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate
• SMILES: CC(C)(C)OC(=O)CN(C(=O)OC(C)(C)C)N(C(=O)OC(C)(C)C)c1ccc(CCc2ccc3c(c2)C2C=CCC2C(c2cc4c(cc2Br)OCO4)N3)cn1
• InChI: InChI=1S/C42H51BrN4O8/c1-40(2,3)53-36(48)23-46(38(49)54-41(4,5)6)47(39(50)55-42(7,8)9)35-18-16-26(22-44-35)14-13-25-15-17-32-29(19-25)27-11-10-12-28(27)37(45-32)30-20-33-34(21-31(30)43)52-24-51-33/h10-11,15-22,27-28,37,45H,12-14,23-24H2,1-9H3
• InChIKey: HBWOIWFLAJEFCZ-UHFFFAOYSA-N
• XLogP: 9.42
• TPSA: 128.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	819.79
LogP ≤ 5	9.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_alk_ene(51)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[[5-[2-[4-(6-bromo-1,3-benzodioxol-5-yl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]ethyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate?

The IUPAC name of tert-butyl 2-[[[5-[2-[4-(6-bromo-1,3-benzodioxol-5-yl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]ethyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate (CID 58230614) is tert-butyl 2-[[[5-[2-[4-(6-bromo-1,3-benzodioxol-5-yl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]ethyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate.

What is the SMILES notation for tert-butyl 2-[[[5-[2-[4-(6-bromo-1,3-benzodioxol-5-yl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]ethyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate?

The canonical SMILES for tert-butyl 2-[[[5-[2-[4-(6-bromo-1,3-benzodioxol-5-yl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]ethyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate is CC(C)(C)OC(=O)CN(C(=O)OC(C)(C)C)N(C(=O)OC(C)(C)C)c1ccc(CCc2ccc3c(c2)C2C=CCC2C(c2cc4c(cc2Br)OCO4)N3)cn1.

What is the InChIKey of tert-butyl 2-[[[5-[2-[4-(6-bromo-1,3-benzodioxol-5-yl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]ethyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate?

The InChIKey is HBWOIWFLAJEFCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H51BrN4O8/c1-40(2,3)53-36(48)23-46(38(49)54-41(4,5)6)47(39(50)55-42(7,8)9)35-18-16-26(22-44-35)14-13-25-15-17-32-29(19-25)27-11-10-12-28(27)37(45-32)30-20-33-34(21-31(30)43)52-24-51-33/h10-11,15-22,27-28,37,45H,12-14,23-24H2,1-9H3.

What are the key properties of tert-butyl 2-[[[5-[2-[4-(6-bromo-1,3-benzodioxol-5-yl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]ethyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate?

tert-butyl 2-[[[5-[2-[4-(6-bromo-1,3-benzodioxol-5-yl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]ethyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate has a molecular weight of 819.79 g/mol, XLogP of 9.42, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[[[5-[2-[4-(6-bromo-1,3-benzodioxol-5-yl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]ethyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate is sourced from PubChem (CID 58230614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).