N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-2-[(1R)-2-[hydroxy-(4-methoxy-1H-indol-2-yl)methyl]-3,4-dihydro-1H-isoquinolin-1-yl]acetamide

C28H31N5O4 — CID 166893823

About N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-2-[(1R)-2-[hydroxy-(4-methoxy-1H-indol-2-yl)methyl]-3,4-dihydro-1H-isoquinolin-1-yl]acetamide

N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-2-[(1R)-2-[hydroxy-(4-methoxy-1H-indol-2-yl)methyl]-3,4-dihydro-1H-isoquinolin-1-yl]acetamide (PubChem CID 166893823) has the molecular formula C28H31N5O4 and a molecular weight of 501.59 g/mol. Its IUPAC name is N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-2-[(1R)-2-[hydroxy-(4-methoxy-1H-indol-2-yl)methyl]-3,4-dihydro-1H-isoquinolin-1-yl]acetamide.

Molecular Properties

• Compound Name: N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-2-[(1R)-2-[hydroxy-(4-methoxy-1H-indol-2-yl)methyl]-3,4-dihydro-1H-isoquinolin-1-yl]acetamide
• PubChem CID: 166893823
• Molecular Formula: C28H31N5O4
• Molecular Weight: 501.59 g/mol
• Exact Mass: 501.24
• IUPAC Name: N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-2-[(1R)-2-[hydroxy-(4-methoxy-1H-indol-2-yl)methyl]-3,4-dihydro-1H-isoquinolin-1-yl]acetamide
• SMILES: COc1cccc2[nH]c(C(O)N3CCc4ccccc4[C@H]3CC(=O)N[C@H](C#N)C[C@@H]3CCNC3=O)cc12
• InChI: InChI=1S/C28H31N5O4/c1-37-25-8-4-7-22-21(25)14-23(32-22)28(36)33-12-10-17-5-2-3-6-20(17)24(33)15-26(34)31-19(16-29)13-18-9-11-30-27(18)35/h2-8,14,18-19,24,28,32,36H,9-13,15H2,1H3,(H,30,35)(H,31,34)/t18-,19-,24+,28?/m0/s1
• InChIKey: GIWCIIBQFIXMIG-PVUHJNSESA-N
• XLogP: 2.69
• TPSA: 130.48 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.59
LogP ≤ 5	2.69
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-2-[(1R)-2-[hydroxy-(4-methoxy-1H-indol-2-yl)methyl]-3,4-dihydro-1H-isoquinolin-1-yl]acetamide?

The IUPAC name of N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-2-[(1R)-2-[hydroxy-(4-methoxy-1H-indol-2-yl)methyl]-3,4-dihydro-1H-isoquinolin-1-yl]acetamide (CID 166893823) is N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-2-[(1R)-2-[hydroxy-(4-methoxy-1H-indol-2-yl)methyl]-3,4-dihydro-1H-isoquinolin-1-yl]acetamide.

What is the SMILES notation for N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-2-[(1R)-2-[hydroxy-(4-methoxy-1H-indol-2-yl)methyl]-3,4-dihydro-1H-isoquinolin-1-yl]acetamide?

The canonical SMILES for N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-2-[(1R)-2-[hydroxy-(4-methoxy-1H-indol-2-yl)methyl]-3,4-dihydro-1H-isoquinolin-1-yl]acetamide is COc1cccc2[nH]c(C(O)N3CCc4ccccc4[C@H]3CC(=O)N[C@H](C#N)C[C@@H]3CCNC3=O)cc12.

What is the InChIKey of N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-2-[(1R)-2-[hydroxy-(4-methoxy-1H-indol-2-yl)methyl]-3,4-dihydro-1H-isoquinolin-1-yl]acetamide?

The InChIKey is GIWCIIBQFIXMIG-PVUHJNSESA-N. The full InChI is InChI=1S/C28H31N5O4/c1-37-25-8-4-7-22-21(25)14-23(32-22)28(36)33-12-10-17-5-2-3-6-20(17)24(33)15-26(34)31-19(16-29)13-18-9-11-30-27(18)35/h2-8,14,18-19,24,28,32,36H,9-13,15H2,1H3,(H,30,35)(H,31,34)/t18-,19-,24+,28?/m0/s1.

What are the key properties of N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-2-[(1R)-2-[hydroxy-(4-methoxy-1H-indol-2-yl)methyl]-3,4-dihydro-1H-isoquinolin-1-yl]acetamide?

N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-2-[(1R)-2-[hydroxy-(4-methoxy-1H-indol-2-yl)methyl]-3,4-dihydro-1H-isoquinolin-1-yl]acetamide has a molecular weight of 501.59 g/mol, XLogP of 2.69, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-2-[(1R)-2-[hydroxy-(4-methoxy-1H-indol-2-yl)methyl]-3,4-dihydro-1H-isoquinolin-1-yl]acetamide is sourced from PubChem (CID 166893823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).