tert-butyl N-[2-[1-(10,10-dimethyl-3,6-dipyrrolidin-1-yl-9H-anthracen-9-yl)ethoxycarbonyl-methylamino]ethyl]-N-methylcarbamate

C36H52N4O4 — CID 170787522

About tert-butyl N-[2-[1-(10,10-dimethyl-3,6-dipyrrolidin-1-yl-9H-anthracen-9-yl)ethoxycarbonyl-methylamino]ethyl]-N-methylcarbamate

tert-butyl N-[2-[1-(10,10-dimethyl-3,6-dipyrrolidin-1-yl-9H-anthracen-9-yl)ethoxycarbonyl-methylamino]ethyl]-N-methylcarbamate (PubChem CID 170787522) has the molecular formula C36H52N4O4 and a molecular weight of 604.84 g/mol. Its IUPAC name is tert-butyl N-[2-[1-(10,10-dimethyl-3,6-dipyrrolidin-1-yl-9H-anthracen-9-yl)ethoxycarbonyl-methylamino]ethyl]-N-methylcarbamate.

Molecular Properties

• Compound Name: tert-butyl N-[2-[1-(10,10-dimethyl-3,6-dipyrrolidin-1-yl-9H-anthracen-9-yl)ethoxycarbonyl-methylamino]ethyl]-N-methylcarbamate
• PubChem CID: 170787522
• Molecular Formula: C36H52N4O4
• Molecular Weight: 604.84 g/mol
• Exact Mass: 604.40
• IUPAC Name: tert-butyl N-[2-[1-(10,10-dimethyl-3,6-dipyrrolidin-1-yl-9H-anthracen-9-yl)ethoxycarbonyl-methylamino]ethyl]-N-methylcarbamate
• SMILES: CC(OC(=O)N(C)CCN(C)C(=O)OC(C)(C)C)C1c2ccc(N3CCCC3)cc2C(C)(C)c2cc(N3CCCC3)ccc21
• InChI: InChI=1S/C36H52N4O4/c1-25(43-33(41)37(7)21-22-38(8)34(42)44-35(2,3)4)32-28-15-13-26(39-17-9-10-18-39)23-30(28)36(5,6)31-24-27(14-16-29(31)32)40-19-11-12-20-40/h13-16,23-25,32H,9-12,17-22H2,1-8H3
• InChIKey: KZUPHEPSSVLRGA-UHFFFAOYSA-N
• XLogP: 6.98
• TPSA: 65.56 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	604.84
LogP ≤ 5	6.98
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_F(14)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[1-(10,10-dimethyl-3,6-dipyrrolidin-1-yl-9H-anthracen-9-yl)ethoxycarbonyl-methylamino]ethyl]-N-methylcarbamate?

The IUPAC name of tert-butyl N-[2-[1-(10,10-dimethyl-3,6-dipyrrolidin-1-yl-9H-anthracen-9-yl)ethoxycarbonyl-methylamino]ethyl]-N-methylcarbamate (CID 170787522) is tert-butyl N-[2-[1-(10,10-dimethyl-3,6-dipyrrolidin-1-yl-9H-anthracen-9-yl)ethoxycarbonyl-methylamino]ethyl]-N-methylcarbamate.

What is the SMILES notation for tert-butyl N-[2-[1-(10,10-dimethyl-3,6-dipyrrolidin-1-yl-9H-anthracen-9-yl)ethoxycarbonyl-methylamino]ethyl]-N-methylcarbamate?

The canonical SMILES for tert-butyl N-[2-[1-(10,10-dimethyl-3,6-dipyrrolidin-1-yl-9H-anthracen-9-yl)ethoxycarbonyl-methylamino]ethyl]-N-methylcarbamate is CC(OC(=O)N(C)CCN(C)C(=O)OC(C)(C)C)C1c2ccc(N3CCCC3)cc2C(C)(C)c2cc(N3CCCC3)ccc21.

What is the InChIKey of tert-butyl N-[2-[1-(10,10-dimethyl-3,6-dipyrrolidin-1-yl-9H-anthracen-9-yl)ethoxycarbonyl-methylamino]ethyl]-N-methylcarbamate?

The InChIKey is KZUPHEPSSVLRGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H52N4O4/c1-25(43-33(41)37(7)21-22-38(8)34(42)44-35(2,3)4)32-28-15-13-26(39-17-9-10-18-39)23-30(28)36(5,6)31-24-27(14-16-29(31)32)40-19-11-12-20-40/h13-16,23-25,32H,9-12,17-22H2,1-8H3.

What are the key properties of tert-butyl N-[2-[1-(10,10-dimethyl-3,6-dipyrrolidin-1-yl-9H-anthracen-9-yl)ethoxycarbonyl-methylamino]ethyl]-N-methylcarbamate?

tert-butyl N-[2-[1-(10,10-dimethyl-3,6-dipyrrolidin-1-yl-9H-anthracen-9-yl)ethoxycarbonyl-methylamino]ethyl]-N-methylcarbamate has a molecular weight of 604.84 g/mol, XLogP of 6.98, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[2-[1-(10,10-dimethyl-3,6-dipyrrolidin-1-yl-9H-anthracen-9-yl)ethoxycarbonyl-methylamino]ethyl]-N-methylcarbamate is sourced from PubChem (CID 170787522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).