methyl N-[3-[(2R)-1-[2-[(1-aminoisoquinolin-6-yl)amino]acetyl]pyrrolidin-2-yl]-4-ethylsulfonylphenyl]carbamate

C25H29N5O5S — CID 143261376

About methyl N-[3-[(2R)-1-[2-[(1-aminoisoquinolin-6-yl)amino]acetyl]pyrrolidin-2-yl]-4-ethylsulfonylphenyl]carbamate

methyl N-[3-[(2R)-1-[2-[(1-aminoisoquinolin-6-yl)amino]acetyl]pyrrolidin-2-yl]-4-ethylsulfonylphenyl]carbamate (PubChem CID 143261376) has the molecular formula C25H29N5O5S and a molecular weight of 511.60 g/mol. Its IUPAC name is methyl N-[3-[(2R)-1-[2-[(1-aminoisoquinolin-6-yl)amino]acetyl]pyrrolidin-2-yl]-4-ethylsulfonylphenyl]carbamate.

Molecular Properties

• Compound Name: methyl N-[3-[(2R)-1-[2-[(1-aminoisoquinolin-6-yl)amino]acetyl]pyrrolidin-2-yl]-4-ethylsulfonylphenyl]carbamate
• PubChem CID: 143261376
• Molecular Formula: C25H29N5O5S
• Molecular Weight: 511.60 g/mol
• Exact Mass: 511.19
• IUPAC Name: methyl N-[3-[(2R)-1-[2-[(1-aminoisoquinolin-6-yl)amino]acetyl]pyrrolidin-2-yl]-4-ethylsulfonylphenyl]carbamate
• SMILES: CCS(=O)(=O)c1ccc(NC(=O)OC)cc1[C@H]1CCCN1C(=O)CNc1ccc2c(N)nccc2c1
• InChI: InChI=1S/C25H29N5O5S/c1-3-36(33,34)22-9-7-18(29-25(32)35-2)14-20(22)21-5-4-12-30(21)23(31)15-28-17-6-8-19-16(13-17)10-11-27-24(19)26/h6-11,13-14,21,28H,3-5,12,15H2,1-2H3,(H2,26,27)(H,29,32)/t21-/m1/s1
• InChIKey: SZANRRCPFGCYOR-OAQYLSRUSA-N
• XLogP: 3.56
• TPSA: 143.72 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.60
LogP ≤ 5	3.56
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl N-[3-[(2R)-1-[2-[(1-aminoisoquinolin-6-yl)amino]acetyl]pyrrolidin-2-yl]-4-ethylsulfonylphenyl]carbamate?

The IUPAC name of methyl N-[3-[(2R)-1-[2-[(1-aminoisoquinolin-6-yl)amino]acetyl]pyrrolidin-2-yl]-4-ethylsulfonylphenyl]carbamate (CID 143261376) is methyl N-[3-[(2R)-1-[2-[(1-aminoisoquinolin-6-yl)amino]acetyl]pyrrolidin-2-yl]-4-ethylsulfonylphenyl]carbamate.

What is the SMILES notation for methyl N-[3-[(2R)-1-[2-[(1-aminoisoquinolin-6-yl)amino]acetyl]pyrrolidin-2-yl]-4-ethylsulfonylphenyl]carbamate?

The canonical SMILES for methyl N-[3-[(2R)-1-[2-[(1-aminoisoquinolin-6-yl)amino]acetyl]pyrrolidin-2-yl]-4-ethylsulfonylphenyl]carbamate is CCS(=O)(=O)c1ccc(NC(=O)OC)cc1[C@H]1CCCN1C(=O)CNc1ccc2c(N)nccc2c1.

What is the InChIKey of methyl N-[3-[(2R)-1-[2-[(1-aminoisoquinolin-6-yl)amino]acetyl]pyrrolidin-2-yl]-4-ethylsulfonylphenyl]carbamate?

The InChIKey is SZANRRCPFGCYOR-OAQYLSRUSA-N. The full InChI is InChI=1S/C25H29N5O5S/c1-3-36(33,34)22-9-7-18(29-25(32)35-2)14-20(22)21-5-4-12-30(21)23(31)15-28-17-6-8-19-16(13-17)10-11-27-24(19)26/h6-11,13-14,21,28H,3-5,12,15H2,1-2H3,(H2,26,27)(H,29,32)/t21-/m1/s1.

What are the key properties of methyl N-[3-[(2R)-1-[2-[(1-aminoisoquinolin-6-yl)amino]acetyl]pyrrolidin-2-yl]-4-ethylsulfonylphenyl]carbamate?

methyl N-[3-[(2R)-1-[2-[(1-aminoisoquinolin-6-yl)amino]acetyl]pyrrolidin-2-yl]-4-ethylsulfonylphenyl]carbamate has a molecular weight of 511.60 g/mol, XLogP of 3.56, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[3-[(2R)-1-[2-[(1-aminoisoquinolin-6-yl)amino]acetyl]pyrrolidin-2-yl]-4-ethylsulfonylphenyl]carbamate is sourced from PubChem (CID 143261376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).