methyl N-[(2R)-1-[2-[6-[(2S)-2-amino-3-fluoropropyl]-1-methyl-5-oxo-7,8-dihydroimidazo[4,5-g]isoquinolin-2-yl]-1-(cyclopropylmethyl)indol-7-yl]oxypropan-2-yl]carbamate

C31H37FN6O4 — CID 170603936

About methyl N-[(2R)-1-[2-[6-[(2S)-2-amino-3-fluoropropyl]-1-methyl-5-oxo-7,8-dihydroimidazo[4,5-g]isoquinolin-2-yl]-1-(cyclopropylmethyl)indol-7-yl]oxypropan-2-yl]carbamate

methyl N-[(2R)-1-[2-[6-[(2S)-2-amino-3-fluoropropyl]-1-methyl-5-oxo-7,8-dihydroimidazo[4,5-g]isoquinolin-2-yl]-1-(cyclopropylmethyl)indol-7-yl]oxypropan-2-yl]carbamate (PubChem CID 170603936) has the molecular formula C31H37FN6O4 and a molecular weight of 576.67 g/mol. Its IUPAC name is methyl N-[(2R)-1-[2-[6-[(2S)-2-amino-3-fluoropropyl]-1-methyl-5-oxo-7,8-dihydroimidazo[4,5-g]isoquinolin-2-yl]-1-(cyclopropylmethyl)indol-7-yl]oxypropan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(2R)-1-[2-[6-[(2S)-2-amino-3-fluoropropyl]-1-methyl-5-oxo-7,8-dihydroimidazo[4,5-g]isoquinolin-2-yl]-1-(cyclopropylmethyl)indol-7-yl]oxypropan-2-yl]carbamate
• PubChem CID: 170603936
• Molecular Formula: C31H37FN6O4
• Molecular Weight: 576.67 g/mol
• Exact Mass: 576.29
• IUPAC Name: methyl N-[(2R)-1-[2-[6-[(2S)-2-amino-3-fluoropropyl]-1-methyl-5-oxo-7,8-dihydroimidazo[4,5-g]isoquinolin-2-yl]-1-(cyclopropylmethyl)indol-7-yl]oxypropan-2-yl]carbamate
• SMILES: COC(=O)N[C@H](C)COc1cccc2cc(-c3nc4cc5c(cc4n3C)CCN(C[C@H](N)CF)C5=O)n(CC3CC3)c12
• InChI: InChI=1S/C31H37FN6O4/c1-18(34-31(40)41-3)17-42-27-6-4-5-21-12-26(38(28(21)27)15-19-7-8-19)29-35-24-13-23-20(11-25(24)36(29)2)9-10-37(30(23)39)16-22(33)14-32/h4-6,11-13,18-19,22H,7-10,14-17,33H2,1-3H3,(H,34,40)/t18-,22-/m1/s1
• InChIKey: MRAZZAVLMJGGTL-XMSQKQJNSA-N
• XLogP: 4.02
• TPSA: 116.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	576.67
LogP ≤ 5	4.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2R)-1-[2-[6-[(2S)-2-amino-3-fluoropropyl]-1-methyl-5-oxo-7,8-dihydroimidazo[4,5-g]isoquinolin-2-yl]-1-(cyclopropylmethyl)indol-7-yl]oxypropan-2-yl]carbamate?

The IUPAC name of methyl N-[(2R)-1-[2-[6-[(2S)-2-amino-3-fluoropropyl]-1-methyl-5-oxo-7,8-dihydroimidazo[4,5-g]isoquinolin-2-yl]-1-(cyclopropylmethyl)indol-7-yl]oxypropan-2-yl]carbamate (CID 170603936) is methyl N-[(2R)-1-[2-[6-[(2S)-2-amino-3-fluoropropyl]-1-methyl-5-oxo-7,8-dihydroimidazo[4,5-g]isoquinolin-2-yl]-1-(cyclopropylmethyl)indol-7-yl]oxypropan-2-yl]carbamate.

What is the SMILES notation for methyl N-[(2R)-1-[2-[6-[(2S)-2-amino-3-fluoropropyl]-1-methyl-5-oxo-7,8-dihydroimidazo[4,5-g]isoquinolin-2-yl]-1-(cyclopropylmethyl)indol-7-yl]oxypropan-2-yl]carbamate?

The canonical SMILES for methyl N-[(2R)-1-[2-[6-[(2S)-2-amino-3-fluoropropyl]-1-methyl-5-oxo-7,8-dihydroimidazo[4,5-g]isoquinolin-2-yl]-1-(cyclopropylmethyl)indol-7-yl]oxypropan-2-yl]carbamate is COC(=O)N[C@H](C)COc1cccc2cc(-c3nc4cc5c(cc4n3C)CCN(C[C@H](N)CF)C5=O)n(CC3CC3)c12.

What is the InChIKey of methyl N-[(2R)-1-[2-[6-[(2S)-2-amino-3-fluoropropyl]-1-methyl-5-oxo-7,8-dihydroimidazo[4,5-g]isoquinolin-2-yl]-1-(cyclopropylmethyl)indol-7-yl]oxypropan-2-yl]carbamate?

The InChIKey is MRAZZAVLMJGGTL-XMSQKQJNSA-N. The full InChI is InChI=1S/C31H37FN6O4/c1-18(34-31(40)41-3)17-42-27-6-4-5-21-12-26(38(28(21)27)15-19-7-8-19)29-35-24-13-23-20(11-25(24)36(29)2)9-10-37(30(23)39)16-22(33)14-32/h4-6,11-13,18-19,22H,7-10,14-17,33H2,1-3H3,(H,34,40)/t18-,22-/m1/s1.

What are the key properties of methyl N-[(2R)-1-[2-[6-[(2S)-2-amino-3-fluoropropyl]-1-methyl-5-oxo-7,8-dihydroimidazo[4,5-g]isoquinolin-2-yl]-1-(cyclopropylmethyl)indol-7-yl]oxypropan-2-yl]carbamate?

methyl N-[(2R)-1-[2-[6-[(2S)-2-amino-3-fluoropropyl]-1-methyl-5-oxo-7,8-dihydroimidazo[4,5-g]isoquinolin-2-yl]-1-(cyclopropylmethyl)indol-7-yl]oxypropan-2-yl]carbamate has a molecular weight of 576.67 g/mol, XLogP of 4.02, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(2R)-1-[2-[6-[(2S)-2-amino-3-fluoropropyl]-1-methyl-5-oxo-7,8-dihydroimidazo[4,5-g]isoquinolin-2-yl]-1-(cyclopropylmethyl)indol-7-yl]oxypropan-2-yl]carbamate is sourced from PubChem (CID 170603936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).