9H-fluoren-9-ylmethyl N-[1-[2,2-diethoxyethyl(quinolin-8-ylmethyl)amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1-oxopropan-2-yl]carbamate

C44H49N3O6 — CID 67447641

About 9H-fluoren-9-ylmethyl N-[1-[2,2-diethoxyethyl(quinolin-8-ylmethyl)amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1-oxopropan-2-yl]carbamate

9H-fluoren-9-ylmethyl N-[1-[2,2-diethoxyethyl(quinolin-8-ylmethyl)amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1-oxopropan-2-yl]carbamate (PubChem CID 67447641) has the molecular formula C44H49N3O6 and a molecular weight of 715.89 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl N-[1-[2,2-diethoxyethyl(quinolin-8-ylmethyl)amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1-oxopropan-2-yl]carbamate.

Molecular Properties

• Compound Name: 9H-fluoren-9-ylmethyl N-[1-[2,2-diethoxyethyl(quinolin-8-ylmethyl)amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1-oxopropan-2-yl]carbamate
• PubChem CID: 67447641
• Molecular Formula: C44H49N3O6
• Molecular Weight: 715.89 g/mol
• Exact Mass: 715.36
• IUPAC Name: 9H-fluoren-9-ylmethyl N-[1-[2,2-diethoxyethyl(quinolin-8-ylmethyl)amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1-oxopropan-2-yl]carbamate
• SMILES: CCOC(CN(Cc1cccc2cccnc12)C(=O)C(Cc1ccc(OC(C)(C)C)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21)OCC
• InChI: InChI=1S/C44H49N3O6/c1-6-50-40(51-7-2)28-47(27-32-15-12-14-31-16-13-25-45-41(31)32)42(48)39(26-30-21-23-33(24-22-30)53-44(3,4)5)46-43(49)52-29-38-36-19-10-8-17-34(36)35-18-9-11-20-37(35)38/h8-25,38-40H,6-7,26-29H2,1-5H3,(H,46,49)
• InChIKey: RWAGPIWZGRZBOD-UHFFFAOYSA-N
• XLogP: 8.29
• TPSA: 99.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	715.89
LogP ≤ 5	8.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-ylmethyl N-[1-[2,2-diethoxyethyl(quinolin-8-ylmethyl)amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1-oxopropan-2-yl]carbamate?

The IUPAC name of 9H-fluoren-9-ylmethyl N-[1-[2,2-diethoxyethyl(quinolin-8-ylmethyl)amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1-oxopropan-2-yl]carbamate (CID 67447641) is 9H-fluoren-9-ylmethyl N-[1-[2,2-diethoxyethyl(quinolin-8-ylmethyl)amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1-oxopropan-2-yl]carbamate.

What is the SMILES notation for 9H-fluoren-9-ylmethyl N-[1-[2,2-diethoxyethyl(quinolin-8-ylmethyl)amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1-oxopropan-2-yl]carbamate?

The canonical SMILES for 9H-fluoren-9-ylmethyl N-[1-[2,2-diethoxyethyl(quinolin-8-ylmethyl)amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1-oxopropan-2-yl]carbamate is CCOC(CN(Cc1cccc2cccnc12)C(=O)C(Cc1ccc(OC(C)(C)C)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21)OCC.

What is the InChIKey of 9H-fluoren-9-ylmethyl N-[1-[2,2-diethoxyethyl(quinolin-8-ylmethyl)amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1-oxopropan-2-yl]carbamate?

The InChIKey is RWAGPIWZGRZBOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H49N3O6/c1-6-50-40(51-7-2)28-47(27-32-15-12-14-31-16-13-25-45-41(31)32)42(48)39(26-30-21-23-33(24-22-30)53-44(3,4)5)46-43(49)52-29-38-36-19-10-8-17-34(36)35-18-9-11-20-37(35)38/h8-25,38-40H,6-7,26-29H2,1-5H3,(H,46,49).

What are the key properties of 9H-fluoren-9-ylmethyl N-[1-[2,2-diethoxyethyl(quinolin-8-ylmethyl)amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1-oxopropan-2-yl]carbamate?

9H-fluoren-9-ylmethyl N-[1-[2,2-diethoxyethyl(quinolin-8-ylmethyl)amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1-oxopropan-2-yl]carbamate has a molecular weight of 715.89 g/mol, XLogP of 8.29, 15 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 9H-fluoren-9-ylmethyl N-[1-[2,2-diethoxyethyl(quinolin-8-ylmethyl)amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 67447641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).