tert-butyl N-[1-[2-[1-(cyclopropylmethyl)-6-(4-methoxypiperidin-1-yl)indol-2-yl]-1-methyl-5-oxo-7,8-dihydroimidazo[4,5-g]isoquinolin-6-yl]-3-fluoropropan-2-yl]carbamate

C37H47FN6O4 — CID 170344191

About tert-butyl N-[1-[2-[1-(cyclopropylmethyl)-6-(4-methoxypiperidin-1-yl)indol-2-yl]-1-methyl-5-oxo-7,8-dihydroimidazo[4,5-g]isoquinolin-6-yl]-3-fluoropropan-2-yl]carbamate

tert-butyl N-[1-[2-[1-(cyclopropylmethyl)-6-(4-methoxypiperidin-1-yl)indol-2-yl]-1-methyl-5-oxo-7,8-dihydroimidazo[4,5-g]isoquinolin-6-yl]-3-fluoropropan-2-yl]carbamate (PubChem CID 170344191) has the molecular formula C37H47FN6O4 and a molecular weight of 658.82 g/mol. Its IUPAC name is tert-butyl N-[1-[2-[1-(cyclopropylmethyl)-6-(4-methoxypiperidin-1-yl)indol-2-yl]-1-methyl-5-oxo-7,8-dihydroimidazo[4,5-g]isoquinolin-6-yl]-3-fluoropropan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[2-[1-(cyclopropylmethyl)-6-(4-methoxypiperidin-1-yl)indol-2-yl]-1-methyl-5-oxo-7,8-dihydroimidazo[4,5-g]isoquinolin-6-yl]-3-fluoropropan-2-yl]carbamate
• PubChem CID: 170344191
• Molecular Formula: C37H47FN6O4
• Molecular Weight: 658.82 g/mol
• Exact Mass: 658.36
• IUPAC Name: tert-butyl N-[1-[2-[1-(cyclopropylmethyl)-6-(4-methoxypiperidin-1-yl)indol-2-yl]-1-methyl-5-oxo-7,8-dihydroimidazo[4,5-g]isoquinolin-6-yl]-3-fluoropropan-2-yl]carbamate
• SMILES: COC1CCN(c2ccc3cc(-c4nc5cc6c(cc5n4C)CCN(CC(CF)NC(=O)OC(C)(C)C)C6=O)n(CC4CC4)c3c2)CC1
• InChI: InChI=1S/C37H47FN6O4/c1-37(2,3)48-36(46)39-26(20-38)22-43-13-10-24-16-32-30(19-29(24)35(43)45)40-34(41(32)4)33-17-25-8-9-27(42-14-11-28(47-5)12-15-42)18-31(25)44(33)21-23-6-7-23/h8-9,16-19,23,26,28H,6-7,10-15,20-22H2,1-5H3,(H,39,46)
• InChIKey: DPCUNACHRGJDIR-UHFFFAOYSA-N
• XLogP: 6.08
• TPSA: 93.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	658.82
LogP ≤ 5	6.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[2-[1-(cyclopropylmethyl)-6-(4-methoxypiperidin-1-yl)indol-2-yl]-1-methyl-5-oxo-7,8-dihydroimidazo[4,5-g]isoquinolin-6-yl]-3-fluoropropan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[1-[2-[1-(cyclopropylmethyl)-6-(4-methoxypiperidin-1-yl)indol-2-yl]-1-methyl-5-oxo-7,8-dihydroimidazo[4,5-g]isoquinolin-6-yl]-3-fluoropropan-2-yl]carbamate (CID 170344191) is tert-butyl N-[1-[2-[1-(cyclopropylmethyl)-6-(4-methoxypiperidin-1-yl)indol-2-yl]-1-methyl-5-oxo-7,8-dihydroimidazo[4,5-g]isoquinolin-6-yl]-3-fluoropropan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[1-[2-[1-(cyclopropylmethyl)-6-(4-methoxypiperidin-1-yl)indol-2-yl]-1-methyl-5-oxo-7,8-dihydroimidazo[4,5-g]isoquinolin-6-yl]-3-fluoropropan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[1-[2-[1-(cyclopropylmethyl)-6-(4-methoxypiperidin-1-yl)indol-2-yl]-1-methyl-5-oxo-7,8-dihydroimidazo[4,5-g]isoquinolin-6-yl]-3-fluoropropan-2-yl]carbamate is COC1CCN(c2ccc3cc(-c4nc5cc6c(cc5n4C)CCN(CC(CF)NC(=O)OC(C)(C)C)C6=O)n(CC4CC4)c3c2)CC1.

What is the InChIKey of tert-butyl N-[1-[2-[1-(cyclopropylmethyl)-6-(4-methoxypiperidin-1-yl)indol-2-yl]-1-methyl-5-oxo-7,8-dihydroimidazo[4,5-g]isoquinolin-6-yl]-3-fluoropropan-2-yl]carbamate?

The InChIKey is DPCUNACHRGJDIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H47FN6O4/c1-37(2,3)48-36(46)39-26(20-38)22-43-13-10-24-16-32-30(19-29(24)35(43)45)40-34(41(32)4)33-17-25-8-9-27(42-14-11-28(47-5)12-15-42)18-31(25)44(33)21-23-6-7-23/h8-9,16-19,23,26,28H,6-7,10-15,20-22H2,1-5H3,(H,39,46).

What are the key properties of tert-butyl N-[1-[2-[1-(cyclopropylmethyl)-6-(4-methoxypiperidin-1-yl)indol-2-yl]-1-methyl-5-oxo-7,8-dihydroimidazo[4,5-g]isoquinolin-6-yl]-3-fluoropropan-2-yl]carbamate?

tert-butyl N-[1-[2-[1-(cyclopropylmethyl)-6-(4-methoxypiperidin-1-yl)indol-2-yl]-1-methyl-5-oxo-7,8-dihydroimidazo[4,5-g]isoquinolin-6-yl]-3-fluoropropan-2-yl]carbamate has a molecular weight of 658.82 g/mol, XLogP of 6.08, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1-[2-[1-(cyclopropylmethyl)-6-(4-methoxypiperidin-1-yl)indol-2-yl]-1-methyl-5-oxo-7,8-dihydroimidazo[4,5-g]isoquinolin-6-yl]-3-fluoropropan-2-yl]carbamate is sourced from PubChem (CID 170344191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).