6-bromo-3,4-dihydro-2H-chromene;tert-butyl 4-(3,4-dihydro-2H-chromen-6-yl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate

C36H53BrN4O6 — CID 158394704

About 6-bromo-3,4-dihydro-2H-chromene;tert-butyl 4-(3,4-dihydro-2H-chromen-6-yl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate

6-bromo-3,4-dihydro-2H-chromene;tert-butyl 4-(3,4-dihydro-2H-chromen-6-yl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate (PubChem CID 158394704) has the molecular formula C36H53BrN4O6 and a molecular weight of 717.75 g/mol. Its IUPAC name is 6-bromo-3,4-dihydro-2H-chromene;tert-butyl 4-(3,4-dihydro-2H-chromen-6-yl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate.

Molecular Properties

• Compound Name: 6-bromo-3,4-dihydro-2H-chromene;tert-butyl 4-(3,4-dihydro-2H-chromen-6-yl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate
• PubChem CID: 158394704
• Molecular Formula: C36H53BrN4O6
• Molecular Weight: 717.75 g/mol
• Exact Mass: 716.31
• IUPAC Name: 6-bromo-3,4-dihydro-2H-chromene;tert-butyl 4-(3,4-dihydro-2H-chromen-6-yl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate
• SMILES: Brc1ccc2c(c1)CCCO2.CC(C)(C)OC(=O)N1CCN(c2ccc3c(c2)CCCO3)CC1.CC(C)(C)OC(=O)N1CCNCC1
• InChI: InChI=1S/C18H26N2O3.C9H9BrO.C9H18N2O2/c1-18(2,3)23-17(21)20-10-8-19(9-11-20)15-6-7-16-14(13-15)5-4-12-22-16;10-8-3-4-9-7(6-8)2-1-5-11-9;1-9(2,3)13-8(12)11-6-4-10-5-7-11/h6-7,13H,4-5,8-12H2,1-3H3;3-4,6H,1-2,5H2;10H,4-7H2,1-3H3
• InChIKey: GXKADQTWEQQRJB-UHFFFAOYSA-N
• XLogP: 6.67
• TPSA: 92.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 1
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	717.75
LogP ≤ 5	6.67
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-bromo-3,4-dihydro-2H-chromene;tert-butyl 4-(3,4-dihydro-2H-chromen-6-yl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate?

The IUPAC name of 6-bromo-3,4-dihydro-2H-chromene;tert-butyl 4-(3,4-dihydro-2H-chromen-6-yl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate (CID 158394704) is 6-bromo-3,4-dihydro-2H-chromene;tert-butyl 4-(3,4-dihydro-2H-chromen-6-yl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate.

What is the SMILES notation for 6-bromo-3,4-dihydro-2H-chromene;tert-butyl 4-(3,4-dihydro-2H-chromen-6-yl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate?

The canonical SMILES for 6-bromo-3,4-dihydro-2H-chromene;tert-butyl 4-(3,4-dihydro-2H-chromen-6-yl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate is Brc1ccc2c(c1)CCCO2.CC(C)(C)OC(=O)N1CCN(c2ccc3c(c2)CCCO3)CC1.CC(C)(C)OC(=O)N1CCNCC1.

What is the InChIKey of 6-bromo-3,4-dihydro-2H-chromene;tert-butyl 4-(3,4-dihydro-2H-chromen-6-yl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate?

The InChIKey is GXKADQTWEQQRJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2O3.C9H9BrO.C9H18N2O2/c1-18(2,3)23-17(21)20-10-8-19(9-11-20)15-6-7-16-14(13-15)5-4-12-22-16;10-8-3-4-9-7(6-8)2-1-5-11-9;1-9(2,3)13-8(12)11-6-4-10-5-7-11/h6-7,13H,4-5,8-12H2,1-3H3;3-4,6H,1-2,5H2;10H,4-7H2,1-3H3.

What are the key properties of 6-bromo-3,4-dihydro-2H-chromene;tert-butyl 4-(3,4-dihydro-2H-chromen-6-yl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate?

6-bromo-3,4-dihydro-2H-chromene;tert-butyl 4-(3,4-dihydro-2H-chromen-6-yl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate has a molecular weight of 717.75 g/mol, XLogP of 6.67, 1 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-bromo-3,4-dihydro-2H-chromene;tert-butyl 4-(3,4-dihydro-2H-chromen-6-yl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate is sourced from PubChem (CID 158394704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).