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

C31H37N5O3 — CID 170603944

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

tert-butyl N-[(2R)-1-[2-[1-(cyclopropylmethyl)indol-2-yl]-1-methyl-5-oxo-7,8-dihydroimidazo[4,5-g]isoquinolin-6-yl]propan-2-yl]carbamate (PubChem CID 170603944) has the molecular formula C31H37N5O3 and a molecular weight of 527.67 g/mol. Its IUPAC name is tert-butyl N-[(2R)-1-[2-[1-(cyclopropylmethyl)indol-2-yl]-1-methyl-5-oxo-7,8-dihydroimidazo[4,5-g]isoquinolin-6-yl]propan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(2R)-1-[2-[1-(cyclopropylmethyl)indol-2-yl]-1-methyl-5-oxo-7,8-dihydroimidazo[4,5-g]isoquinolin-6-yl]propan-2-yl]carbamate
• PubChem CID: 170603944
• Molecular Formula: C31H37N5O3
• Molecular Weight: 527.67 g/mol
• Exact Mass: 527.29
• IUPAC Name: tert-butyl N-[(2R)-1-[2-[1-(cyclopropylmethyl)indol-2-yl]-1-methyl-5-oxo-7,8-dihydroimidazo[4,5-g]isoquinolin-6-yl]propan-2-yl]carbamate
• SMILES: C[C@H](CN1CCc2cc3c(cc2C1=O)nc(-c1cc2ccccc2n1CC1CC1)n3C)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C31H37N5O3/c1-19(32-30(38)39-31(2,3)4)17-35-13-12-21-14-26-24(16-23(21)29(35)37)33-28(34(26)5)27-15-22-8-6-7-9-25(22)36(27)18-20-10-11-20/h6-9,14-16,19-20H,10-13,17-18H2,1-5H3,(H,32,38)/t19-/m1/s1
• InChIKey: GXJDLKBEPYPPMN-LJQANCHMSA-N
• XLogP: 5.52
• TPSA: 81.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	527.67
LogP ≤ 5	5.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of tert-butyl N-[(2R)-1-[2-[1-(cyclopropylmethyl)indol-2-yl]-1-methyl-5-oxo-7,8-dihydroimidazo[4,5-g]isoquinolin-6-yl]propan-2-yl]carbamate (CID 170603944) is tert-butyl N-[(2R)-1-[2-[1-(cyclopropylmethyl)indol-2-yl]-1-methyl-5-oxo-7,8-dihydroimidazo[4,5-g]isoquinolin-6-yl]propan-2-yl]carbamate.

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

The canonical SMILES for tert-butyl N-[(2R)-1-[2-[1-(cyclopropylmethyl)indol-2-yl]-1-methyl-5-oxo-7,8-dihydroimidazo[4,5-g]isoquinolin-6-yl]propan-2-yl]carbamate is C[C@H](CN1CCc2cc3c(cc2C1=O)nc(-c1cc2ccccc2n1CC1CC1)n3C)NC(=O)OC(C)(C)C.

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

The InChIKey is GXJDLKBEPYPPMN-LJQANCHMSA-N. The full InChI is InChI=1S/C31H37N5O3/c1-19(32-30(38)39-31(2,3)4)17-35-13-12-21-14-26-24(16-23(21)29(35)37)33-28(34(26)5)27-15-22-8-6-7-9-25(22)36(27)18-20-10-11-20/h6-9,14-16,19-20H,10-13,17-18H2,1-5H3,(H,32,38)/t19-/m1/s1.

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

tert-butyl N-[(2R)-1-[2-[1-(cyclopropylmethyl)indol-2-yl]-1-methyl-5-oxo-7,8-dihydroimidazo[4,5-g]isoquinolin-6-yl]propan-2-yl]carbamate has a molecular weight of 527.67 g/mol, XLogP of 5.52, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(2R)-1-[2-[1-(cyclopropylmethyl)indol-2-yl]-1-methyl-5-oxo-7,8-dihydroimidazo[4,5-g]isoquinolin-6-yl]propan-2-yl]carbamate is sourced from PubChem (CID 170603944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).