(3S)-3-[[1-(cyclopropylmethyl)-2-[6-[3-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-1-methyl-5-oxo-7,8-dihydroimidazo[4,5-g]isoquinolin-2-yl]indol-7-yl]oxymethyl]morpholine-4-carboxylic acid

C37H45FN6O7 — CID 170344146

About (3S)-3-[[1-(cyclopropylmethyl)-2-[6-[3-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-1-methyl-5-oxo-7,8-dihydroimidazo[4,5-g]isoquinolin-2-yl]indol-7-yl]oxymethyl]morpholine-4-carboxylic acid

(3S)-3-[[1-(cyclopropylmethyl)-2-[6-[3-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-1-methyl-5-oxo-7,8-dihydroimidazo[4,5-g]isoquinolin-2-yl]indol-7-yl]oxymethyl]morpholine-4-carboxylic acid (PubChem CID 170344146) has the molecular formula C37H45FN6O7 and a molecular weight of 704.80 g/mol. Its IUPAC name is (3S)-3-[[1-(cyclopropylmethyl)-2-[6-[3-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-1-methyl-5-oxo-7,8-dihydroimidazo[4,5-g]isoquinolin-2-yl]indol-7-yl]oxymethyl]morpholine-4-carboxylic acid.

Molecular Properties

• Compound Name: (3S)-3-[[1-(cyclopropylmethyl)-2-[6-[3-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-1-methyl-5-oxo-7,8-dihydroimidazo[4,5-g]isoquinolin-2-yl]indol-7-yl]oxymethyl]morpholine-4-carboxylic acid
• PubChem CID: 170344146
• Molecular Formula: C37H45FN6O7
• Molecular Weight: 704.80 g/mol
• Exact Mass: 704.33
• IUPAC Name: (3S)-3-[[1-(cyclopropylmethyl)-2-[6-[3-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-1-methyl-5-oxo-7,8-dihydroimidazo[4,5-g]isoquinolin-2-yl]indol-7-yl]oxymethyl]morpholine-4-carboxylic acid
• SMILES: Cn1c(-c2cc3cccc(OC[C@@H]4COCCN4C(=O)O)c3n2CC2CC2)nc2cc3c(cc21)CCN(CC(CF)NC(=O)OC(C)(C)C)C3=O
• InChI: InChI=1S/C37H45FN6O7/c1-37(2,3)51-35(46)39-25(17-38)19-42-11-10-23-14-29-28(16-27(23)34(42)45)40-33(41(29)4)30-15-24-6-5-7-31(32(24)44(30)18-22-8-9-22)50-21-26-20-49-13-12-43(26)36(47)48/h5-7,14-16,22,25-26H,8-13,17-21H2,1-4H3,(H,39,46)(H,47,48)/t25?,26-/m0/s1
• InChIKey: PBPNMBKSVBSOGU-AMVUTOCUSA-N
• XLogP: 5.22
• TPSA: 140.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	704.80
LogP ≤ 5	5.22
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[1-(cyclopropylmethyl)-2-[6-[3-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-1-methyl-5-oxo-7,8-dihydroimidazo[4,5-g]isoquinolin-2-yl]indol-7-yl]oxymethyl]morpholine-4-carboxylic acid?

The IUPAC name of (3S)-3-[[1-(cyclopropylmethyl)-2-[6-[3-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-1-methyl-5-oxo-7,8-dihydroimidazo[4,5-g]isoquinolin-2-yl]indol-7-yl]oxymethyl]morpholine-4-carboxylic acid (CID 170344146) is (3S)-3-[[1-(cyclopropylmethyl)-2-[6-[3-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-1-methyl-5-oxo-7,8-dihydroimidazo[4,5-g]isoquinolin-2-yl]indol-7-yl]oxymethyl]morpholine-4-carboxylic acid.

What is the SMILES notation for (3S)-3-[[1-(cyclopropylmethyl)-2-[6-[3-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-1-methyl-5-oxo-7,8-dihydroimidazo[4,5-g]isoquinolin-2-yl]indol-7-yl]oxymethyl]morpholine-4-carboxylic acid?

The canonical SMILES for (3S)-3-[[1-(cyclopropylmethyl)-2-[6-[3-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-1-methyl-5-oxo-7,8-dihydroimidazo[4,5-g]isoquinolin-2-yl]indol-7-yl]oxymethyl]morpholine-4-carboxylic acid is Cn1c(-c2cc3cccc(OC[C@@H]4COCCN4C(=O)O)c3n2CC2CC2)nc2cc3c(cc21)CCN(CC(CF)NC(=O)OC(C)(C)C)C3=O.

What is the InChIKey of (3S)-3-[[1-(cyclopropylmethyl)-2-[6-[3-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-1-methyl-5-oxo-7,8-dihydroimidazo[4,5-g]isoquinolin-2-yl]indol-7-yl]oxymethyl]morpholine-4-carboxylic acid?

The InChIKey is PBPNMBKSVBSOGU-AMVUTOCUSA-N. The full InChI is InChI=1S/C37H45FN6O7/c1-37(2,3)51-35(46)39-25(17-38)19-42-11-10-23-14-29-28(16-27(23)34(42)45)40-33(41(29)4)30-15-24-6-5-7-31(32(24)44(30)18-22-8-9-22)50-21-26-20-49-13-12-43(26)36(47)48/h5-7,14-16,22,25-26H,8-13,17-21H2,1-4H3,(H,39,46)(H,47,48)/t25?,26-/m0/s1.

What are the key properties of (3S)-3-[[1-(cyclopropylmethyl)-2-[6-[3-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-1-methyl-5-oxo-7,8-dihydroimidazo[4,5-g]isoquinolin-2-yl]indol-7-yl]oxymethyl]morpholine-4-carboxylic acid?

(3S)-3-[[1-(cyclopropylmethyl)-2-[6-[3-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-1-methyl-5-oxo-7,8-dihydroimidazo[4,5-g]isoquinolin-2-yl]indol-7-yl]oxymethyl]morpholine-4-carboxylic acid has a molecular weight of 704.80 g/mol, XLogP of 5.22, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[[1-(cyclopropylmethyl)-2-[6-[3-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-1-methyl-5-oxo-7,8-dihydroimidazo[4,5-g]isoquinolin-2-yl]indol-7-yl]oxymethyl]morpholine-4-carboxylic acid is sourced from PubChem (CID 170344146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).