[(2R)-1-[2-[1-(cyclopropylmethyl)-7-methoxyindol-2-yl]-1-methyl-5-oxo-7,8-dihydroimidazo[4,5-g]isoquinolin-6-yl]propan-2-yl]carbamic acid

C28H31N5O4 — CID 170344180

About [(2R)-1-[2-[1-(cyclopropylmethyl)-7-methoxyindol-2-yl]-1-methyl-5-oxo-7,8-dihydroimidazo[4,5-g]isoquinolin-6-yl]propan-2-yl]carbamic acid

[(2R)-1-[2-[1-(cyclopropylmethyl)-7-methoxyindol-2-yl]-1-methyl-5-oxo-7,8-dihydroimidazo[4,5-g]isoquinolin-6-yl]propan-2-yl]carbamic acid (PubChem CID 170344180) has the molecular formula C28H31N5O4 and a molecular weight of 501.59 g/mol. Its IUPAC name is [(2R)-1-[2-[1-(cyclopropylmethyl)-7-methoxyindol-2-yl]-1-methyl-5-oxo-7,8-dihydroimidazo[4,5-g]isoquinolin-6-yl]propan-2-yl]carbamic acid.

Molecular Properties

• Compound Name: [(2R)-1-[2-[1-(cyclopropylmethyl)-7-methoxyindol-2-yl]-1-methyl-5-oxo-7,8-dihydroimidazo[4,5-g]isoquinolin-6-yl]propan-2-yl]carbamic acid
• PubChem CID: 170344180
• Molecular Formula: C28H31N5O4
• Molecular Weight: 501.59 g/mol
• Exact Mass: 501.24
• IUPAC Name: [(2R)-1-[2-[1-(cyclopropylmethyl)-7-methoxyindol-2-yl]-1-methyl-5-oxo-7,8-dihydroimidazo[4,5-g]isoquinolin-6-yl]propan-2-yl]carbamic acid
• SMILES: COc1cccc2cc(-c3nc4cc5c(cc4n3C)CCN(C[C@@H](C)NC(=O)O)C5=O)n(CC3CC3)c12
• InChI: InChI=1S/C28H31N5O4/c1-16(29-28(35)36)14-32-10-9-18-11-22-21(13-20(18)27(32)34)30-26(31(22)2)23-12-19-5-4-6-24(37-3)25(19)33(23)15-17-7-8-17/h4-6,11-13,16-17,29H,7-10,14-15H2,1-3H3,(H,35,36)/t16-/m1/s1
• InChIKey: DMBWUKQLGUKCCW-MRXNPFEDSA-N
• XLogP: 4.27
• TPSA: 101.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.59
LogP ≤ 5	4.27
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[2-[1-(cyclopropylmethyl)-7-methoxyindol-2-yl]-1-methyl-5-oxo-7,8-dihydroimidazo[4,5-g]isoquinolin-6-yl]propan-2-yl]carbamic acid?

The IUPAC name of [(2R)-1-[2-[1-(cyclopropylmethyl)-7-methoxyindol-2-yl]-1-methyl-5-oxo-7,8-dihydroimidazo[4,5-g]isoquinolin-6-yl]propan-2-yl]carbamic acid (CID 170344180) is [(2R)-1-[2-[1-(cyclopropylmethyl)-7-methoxyindol-2-yl]-1-methyl-5-oxo-7,8-dihydroimidazo[4,5-g]isoquinolin-6-yl]propan-2-yl]carbamic acid.

What is the SMILES notation for [(2R)-1-[2-[1-(cyclopropylmethyl)-7-methoxyindol-2-yl]-1-methyl-5-oxo-7,8-dihydroimidazo[4,5-g]isoquinolin-6-yl]propan-2-yl]carbamic acid?

The canonical SMILES for [(2R)-1-[2-[1-(cyclopropylmethyl)-7-methoxyindol-2-yl]-1-methyl-5-oxo-7,8-dihydroimidazo[4,5-g]isoquinolin-6-yl]propan-2-yl]carbamic acid is COc1cccc2cc(-c3nc4cc5c(cc4n3C)CCN(C[C@@H](C)NC(=O)O)C5=O)n(CC3CC3)c12.

What is the InChIKey of [(2R)-1-[2-[1-(cyclopropylmethyl)-7-methoxyindol-2-yl]-1-methyl-5-oxo-7,8-dihydroimidazo[4,5-g]isoquinolin-6-yl]propan-2-yl]carbamic acid?

The InChIKey is DMBWUKQLGUKCCW-MRXNPFEDSA-N. The full InChI is InChI=1S/C28H31N5O4/c1-16(29-28(35)36)14-32-10-9-18-11-22-21(13-20(18)27(32)34)30-26(31(22)2)23-12-19-5-4-6-24(37-3)25(19)33(23)15-17-7-8-17/h4-6,11-13,16-17,29H,7-10,14-15H2,1-3H3,(H,35,36)/t16-/m1/s1.

What are the key properties of [(2R)-1-[2-[1-(cyclopropylmethyl)-7-methoxyindol-2-yl]-1-methyl-5-oxo-7,8-dihydroimidazo[4,5-g]isoquinolin-6-yl]propan-2-yl]carbamic acid?

[(2R)-1-[2-[1-(cyclopropylmethyl)-7-methoxyindol-2-yl]-1-methyl-5-oxo-7,8-dihydroimidazo[4,5-g]isoquinolin-6-yl]propan-2-yl]carbamic acid has a molecular weight of 501.59 g/mol, XLogP of 4.27, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-1-[2-[1-(cyclopropylmethyl)-7-methoxyindol-2-yl]-1-methyl-5-oxo-7,8-dihydroimidazo[4,5-g]isoquinolin-6-yl]propan-2-yl]carbamic acid is sourced from PubChem (CID 170344180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).