tert-butyl 2-[methoxy-[6-[[3-[[[5-[(4-methylpiperazin-1-yl)methyl]furan-2-carbonyl]amino]methyl]-2,3-dihydro-1,4-benzodioxin-5-yl]amino]-3-pyridinyl]carbamoyl]pyrrolidine-1-carboxylate

C36H47N7O8 — CID 139347968

About tert-butyl 2-[methoxy-[6-[[3-[[[5-[(4-methylpiperazin-1-yl)methyl]furan-2-carbonyl]amino]methyl]-2,3-dihydro-1,4-benzodioxin-5-yl]amino]-3-pyridinyl]carbamoyl]pyrrolidine-1-carboxylate

tert-butyl 2-[methoxy-[6-[[3-[[[5-[(4-methylpiperazin-1-yl)methyl]furan-2-carbonyl]amino]methyl]-2,3-dihydro-1,4-benzodioxin-5-yl]amino]-3-pyridinyl]carbamoyl]pyrrolidine-1-carboxylate (PubChem CID 139347968) has the molecular formula C36H47N7O8 and a molecular weight of 705.81 g/mol. Its IUPAC name is tert-butyl 2-[methoxy-[6-[[3-[[[5-[(4-methylpiperazin-1-yl)methyl]furan-2-carbonyl]amino]methyl]-2,3-dihydro-1,4-benzodioxin-5-yl]amino]-3-pyridinyl]carbamoyl]pyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 2-[methoxy-[6-[[3-[[[5-[(4-methylpiperazin-1-yl)methyl]furan-2-carbonyl]amino]methyl]-2,3-dihydro-1,4-benzodioxin-5-yl]amino]-3-pyridinyl]carbamoyl]pyrrolidine-1-carboxylate
• PubChem CID: 139347968
• Molecular Formula: C36H47N7O8
• Molecular Weight: 705.81 g/mol
• Exact Mass: 705.35
• IUPAC Name: tert-butyl 2-[methoxy-[6-[[3-[[[5-[(4-methylpiperazin-1-yl)methyl]furan-2-carbonyl]amino]methyl]-2,3-dihydro-1,4-benzodioxin-5-yl]amino]-3-pyridinyl]carbamoyl]pyrrolidine-1-carboxylate
• SMILES: CON(C(=O)C1CCCN1C(=O)OC(C)(C)C)c1ccc(Nc2cccc3c2OC(CNC(=O)c2ccc(CN4CCN(C)CC4)o2)CO3)nc1
• InChI: InChI=1S/C36H47N7O8/c1-36(2,3)51-35(46)42-15-7-9-28(42)34(45)43(47-5)24-11-14-31(37-20-24)39-27-8-6-10-29-32(27)50-26(23-48-29)21-38-33(44)30-13-12-25(49-30)22-41-18-16-40(4)17-19-41/h6,8,10-14,20,26,28H,7,9,15-19,21-23H2,1-5H3,(H,37,39)(H,38,44)
• InChIKey: ICDCJYZWMHZYGA-UHFFFAOYSA-N
• XLogP: 4.03
• TPSA: 151.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	705.81
LogP ≤ 5	4.03
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[methoxy-[6-[[3-[[[5-[(4-methylpiperazin-1-yl)methyl]furan-2-carbonyl]amino]methyl]-2,3-dihydro-1,4-benzodioxin-5-yl]amino]-3-pyridinyl]carbamoyl]pyrrolidine-1-carboxylate?

The IUPAC name of tert-butyl 2-[methoxy-[6-[[3-[[[5-[(4-methylpiperazin-1-yl)methyl]furan-2-carbonyl]amino]methyl]-2,3-dihydro-1,4-benzodioxin-5-yl]amino]-3-pyridinyl]carbamoyl]pyrrolidine-1-carboxylate (CID 139347968) is tert-butyl 2-[methoxy-[6-[[3-[[[5-[(4-methylpiperazin-1-yl)methyl]furan-2-carbonyl]amino]methyl]-2,3-dihydro-1,4-benzodioxin-5-yl]amino]-3-pyridinyl]carbamoyl]pyrrolidine-1-carboxylate.

What is the SMILES notation for tert-butyl 2-[methoxy-[6-[[3-[[[5-[(4-methylpiperazin-1-yl)methyl]furan-2-carbonyl]amino]methyl]-2,3-dihydro-1,4-benzodioxin-5-yl]amino]-3-pyridinyl]carbamoyl]pyrrolidine-1-carboxylate?

The canonical SMILES for tert-butyl 2-[methoxy-[6-[[3-[[[5-[(4-methylpiperazin-1-yl)methyl]furan-2-carbonyl]amino]methyl]-2,3-dihydro-1,4-benzodioxin-5-yl]amino]-3-pyridinyl]carbamoyl]pyrrolidine-1-carboxylate is CON(C(=O)C1CCCN1C(=O)OC(C)(C)C)c1ccc(Nc2cccc3c2OC(CNC(=O)c2ccc(CN4CCN(C)CC4)o2)CO3)nc1.

What is the InChIKey of tert-butyl 2-[methoxy-[6-[[3-[[[5-[(4-methylpiperazin-1-yl)methyl]furan-2-carbonyl]amino]methyl]-2,3-dihydro-1,4-benzodioxin-5-yl]amino]-3-pyridinyl]carbamoyl]pyrrolidine-1-carboxylate?

The InChIKey is ICDCJYZWMHZYGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H47N7O8/c1-36(2,3)51-35(46)42-15-7-9-28(42)34(45)43(47-5)24-11-14-31(37-20-24)39-27-8-6-10-29-32(27)50-26(23-48-29)21-38-33(44)30-13-12-25(49-30)22-41-18-16-40(4)17-19-41/h6,8,10-14,20,26,28H,7,9,15-19,21-23H2,1-5H3,(H,37,39)(H,38,44).

What are the key properties of tert-butyl 2-[methoxy-[6-[[3-[[[5-[(4-methylpiperazin-1-yl)methyl]furan-2-carbonyl]amino]methyl]-2,3-dihydro-1,4-benzodioxin-5-yl]amino]-3-pyridinyl]carbamoyl]pyrrolidine-1-carboxylate?

tert-butyl 2-[methoxy-[6-[[3-[[[5-[(4-methylpiperazin-1-yl)methyl]furan-2-carbonyl]amino]methyl]-2,3-dihydro-1,4-benzodioxin-5-yl]amino]-3-pyridinyl]carbamoyl]pyrrolidine-1-carboxylate has a molecular weight of 705.81 g/mol, XLogP of 4.03, 10 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[methoxy-[6-[[3-[[[5-[(4-methylpiperazin-1-yl)methyl]furan-2-carbonyl]amino]methyl]-2,3-dihydro-1,4-benzodioxin-5-yl]amino]-3-pyridinyl]carbamoyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 139347968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).