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

C30H31BrN4O4 — CID 71215341

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

tert-butyl 2-[2-[5-[4-(6-bromo-1,3-benzodioxol-5-yl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]-2-pyridinyl]hydrazinyl]acetate (PubChem CID 71215341) has the molecular formula C30H31BrN4O4 and a molecular weight of 591.51 g/mol. Its IUPAC name is tert-butyl 2-[2-[5-[4-(6-bromo-1,3-benzodioxol-5-yl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]-2-pyridinyl]hydrazinyl]acetate.

Molecular Properties

• Compound Name: tert-butyl 2-[2-[5-[4-(6-bromo-1,3-benzodioxol-5-yl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]-2-pyridinyl]hydrazinyl]acetate
• PubChem CID: 71215341
• Molecular Formula: C30H31BrN4O4
• Molecular Weight: 591.51 g/mol
• Exact Mass: 590.15
• IUPAC Name: tert-butyl 2-[2-[5-[4-(6-bromo-1,3-benzodioxol-5-yl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]-2-pyridinyl]hydrazinyl]acetate
• SMILES: CC(C)(C)OC(=O)CNNc1ccc(-c2ccc3c(c2)C2C=CCC2C(c2cc4c(cc2Br)OCO4)N3)cn1
• InChI: InChI=1S/C30H31BrN4O4/c1-30(2,3)39-28(36)15-33-35-27-10-8-18(14-32-27)17-7-9-24-21(11-17)19-5-4-6-20(19)29(34-24)22-12-25-26(13-23(22)31)38-16-37-25/h4-5,7-14,19-20,29,33-34H,6,15-16H2,1-3H3,(H,32,35)
• InChIKey: ZWALDTGEAXAMPZ-UHFFFAOYSA-N
• XLogP: 6.32
• TPSA: 93.74 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	591.51
LogP ≤ 5	6.32
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_alk_ene(51)', '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-[2-[5-[4-(6-bromo-1,3-benzodioxol-5-yl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]-2-pyridinyl]hydrazinyl]acetate?

The IUPAC name of tert-butyl 2-[2-[5-[4-(6-bromo-1,3-benzodioxol-5-yl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]-2-pyridinyl]hydrazinyl]acetate (CID 71215341) is tert-butyl 2-[2-[5-[4-(6-bromo-1,3-benzodioxol-5-yl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]-2-pyridinyl]hydrazinyl]acetate.

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

The canonical SMILES for tert-butyl 2-[2-[5-[4-(6-bromo-1,3-benzodioxol-5-yl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]-2-pyridinyl]hydrazinyl]acetate is CC(C)(C)OC(=O)CNNc1ccc(-c2ccc3c(c2)C2C=CCC2C(c2cc4c(cc2Br)OCO4)N3)cn1.

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

The InChIKey is ZWALDTGEAXAMPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31BrN4O4/c1-30(2,3)39-28(36)15-33-35-27-10-8-18(14-32-27)17-7-9-24-21(11-17)19-5-4-6-20(19)29(34-24)22-12-25-26(13-23(22)31)38-16-37-25/h4-5,7-14,19-20,29,33-34H,6,15-16H2,1-3H3,(H,32,35).

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

tert-butyl 2-[2-[5-[4-(6-bromo-1,3-benzodioxol-5-yl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]-2-pyridinyl]hydrazinyl]acetate has a molecular weight of 591.51 g/mol, XLogP of 6.32, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[2-[5-[4-(6-bromo-1,3-benzodioxol-5-yl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]-2-pyridinyl]hydrazinyl]acetate is sourced from PubChem (CID 71215341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).