9H-fluoren-9-ylmethyl N-[[1-ethyl-6-[1-[methoxy-[(2-methylpropan-2-yl)oxy]methyl]-3,6-dihydro-2H-pyridin-4-yl]benzimidazol-2-yl]methyl]carbamate

C36H42N4O4 — CID 163594060

About 9H-fluoren-9-ylmethyl N-[[1-ethyl-6-[1-[methoxy-[(2-methylpropan-2-yl)oxy]methyl]-3,6-dihydro-2H-pyridin-4-yl]benzimidazol-2-yl]methyl]carbamate

9H-fluoren-9-ylmethyl N-[[1-ethyl-6-[1-[methoxy-[(2-methylpropan-2-yl)oxy]methyl]-3,6-dihydro-2H-pyridin-4-yl]benzimidazol-2-yl]methyl]carbamate (PubChem CID 163594060) has the molecular formula C36H42N4O4 and a molecular weight of 594.76 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl N-[[1-ethyl-6-[1-[methoxy-[(2-methylpropan-2-yl)oxy]methyl]-3,6-dihydro-2H-pyridin-4-yl]benzimidazol-2-yl]methyl]carbamate.

Molecular Properties

• Compound Name: 9H-fluoren-9-ylmethyl N-[[1-ethyl-6-[1-[methoxy-[(2-methylpropan-2-yl)oxy]methyl]-3,6-dihydro-2H-pyridin-4-yl]benzimidazol-2-yl]methyl]carbamate
• PubChem CID: 163594060
• Molecular Formula: C36H42N4O4
• Molecular Weight: 594.76 g/mol
• Exact Mass: 594.32
• IUPAC Name: 9H-fluoren-9-ylmethyl N-[[1-ethyl-6-[1-[methoxy-[(2-methylpropan-2-yl)oxy]methyl]-3,6-dihydro-2H-pyridin-4-yl]benzimidazol-2-yl]methyl]carbamate
• SMILES: CCn1c(CNC(=O)OCC2c3ccccc3-c3ccccc32)nc2ccc(C3=CCN(C(OC)OC(C)(C)C)CC3)cc21
• InChI: InChI=1S/C36H42N4O4/c1-6-40-32-21-25(24-17-19-39(20-18-24)35(42-5)44-36(2,3)4)15-16-31(32)38-33(40)22-37-34(41)43-23-30-28-13-9-7-11-26(28)27-12-8-10-14-29(27)30/h7-17,21,30,35H,6,18-20,22-23H2,1-5H3,(H,37,41)
• InChIKey: GRXOIXQRHPOCDK-UHFFFAOYSA-N
• XLogP: 6.93
• TPSA: 77.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	594.76
LogP ≤ 5	6.93
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-ethyl-6-[1-[methoxy-[(2-methylpropan-2-yl)oxy]methyl]-3,6-dihydro-2H-pyridin-4-yl]benzimidazol-2-yl]methyl]carbamate?

The IUPAC name of 9H-fluoren-9-ylmethyl N-[[1-ethyl-6-[1-[methoxy-[(2-methylpropan-2-yl)oxy]methyl]-3,6-dihydro-2H-pyridin-4-yl]benzimidazol-2-yl]methyl]carbamate (CID 163594060) is 9H-fluoren-9-ylmethyl N-[[1-ethyl-6-[1-[methoxy-[(2-methylpropan-2-yl)oxy]methyl]-3,6-dihydro-2H-pyridin-4-yl]benzimidazol-2-yl]methyl]carbamate.

What is the SMILES notation for 9H-fluoren-9-ylmethyl N-[[1-ethyl-6-[1-[methoxy-[(2-methylpropan-2-yl)oxy]methyl]-3,6-dihydro-2H-pyridin-4-yl]benzimidazol-2-yl]methyl]carbamate?

The canonical SMILES for 9H-fluoren-9-ylmethyl N-[[1-ethyl-6-[1-[methoxy-[(2-methylpropan-2-yl)oxy]methyl]-3,6-dihydro-2H-pyridin-4-yl]benzimidazol-2-yl]methyl]carbamate is CCn1c(CNC(=O)OCC2c3ccccc3-c3ccccc32)nc2ccc(C3=CCN(C(OC)OC(C)(C)C)CC3)cc21.

What is the InChIKey of 9H-fluoren-9-ylmethyl N-[[1-ethyl-6-[1-[methoxy-[(2-methylpropan-2-yl)oxy]methyl]-3,6-dihydro-2H-pyridin-4-yl]benzimidazol-2-yl]methyl]carbamate?

The InChIKey is GRXOIXQRHPOCDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H42N4O4/c1-6-40-32-21-25(24-17-19-39(20-18-24)35(42-5)44-36(2,3)4)15-16-31(32)38-33(40)22-37-34(41)43-23-30-28-13-9-7-11-26(28)27-12-8-10-14-29(27)30/h7-17,21,30,35H,6,18-20,22-23H2,1-5H3,(H,37,41).

What are the key properties of 9H-fluoren-9-ylmethyl N-[[1-ethyl-6-[1-[methoxy-[(2-methylpropan-2-yl)oxy]methyl]-3,6-dihydro-2H-pyridin-4-yl]benzimidazol-2-yl]methyl]carbamate?

9H-fluoren-9-ylmethyl N-[[1-ethyl-6-[1-[methoxy-[(2-methylpropan-2-yl)oxy]methyl]-3,6-dihydro-2H-pyridin-4-yl]benzimidazol-2-yl]methyl]carbamate has a molecular weight of 594.76 g/mol, XLogP of 6.93, 9 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-ethyl-6-[1-[methoxy-[(2-methylpropan-2-yl)oxy]methyl]-3,6-dihydro-2H-pyridin-4-yl]benzimidazol-2-yl]methyl]carbamate is sourced from PubChem (CID 163594060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).