[(3S)-3-[3-[(2-methyl-3-oxo-1,4-dihydroisoquinolin-5-yl)amino]-1H-pyrazol-5-yl]cyclopentyl] N-propan-2-ylcarbamate;[(1R,3S)-3-[3-[(2-oxo-1,3-dihydroinden-4-yl)amino]-1H-pyrazol-5-yl]cyclopentyl] N-propan-2-ylcarbamate

C43H55N9O6 — CID 170623426

About [(3S)-3-[3-[(2-methyl-3-oxo-1,4-dihydroisoquinolin-5-yl)amino]-1H-pyrazol-5-yl]cyclopentyl] N-propan-2-ylcarbamate;[(1R,3S)-3-[3-[(2-oxo-1,3-dihydroinden-4-yl)amino]-1H-pyrazol-5-yl]cyclopentyl] N-propan-2-ylcarbamate

[(3S)-3-[3-[(2-methyl-3-oxo-1,4-dihydroisoquinolin-5-yl)amino]-1H-pyrazol-5-yl]cyclopentyl] N-propan-2-ylcarbamate;[(1R,3S)-3-[3-[(2-oxo-1,3-dihydroinden-4-yl)amino]-1H-pyrazol-5-yl]cyclopentyl] N-propan-2-ylcarbamate (PubChem CID 170623426) has the molecular formula C43H55N9O6 and a molecular weight of 793.97 g/mol. Its IUPAC name is [(3S)-3-[3-[(2-methyl-3-oxo-1,4-dihydroisoquinolin-5-yl)amino]-1H-pyrazol-5-yl]cyclopentyl] N-propan-2-ylcarbamate;[(1R,3S)-3-[3-[(2-oxo-1,3-dihydroinden-4-yl)amino]-1H-pyrazol-5-yl]cyclopentyl] N-propan-2-ylcarbamate.

Molecular Properties

• Compound Name: [(3S)-3-[3-[(2-methyl-3-oxo-1,4-dihydroisoquinolin-5-yl)amino]-1H-pyrazol-5-yl]cyclopentyl] N-propan-2-ylcarbamate;[(1R,3S)-3-[3-[(2-oxo-1,3-dihydroinden-4-yl)amino]-1H-pyrazol-5-yl]cyclopentyl] N-propan-2-ylcarbamate
• PubChem CID: 170623426
• Molecular Formula: C43H55N9O6
• Molecular Weight: 793.97 g/mol
• Exact Mass: 793.43
• IUPAC Name: [(3S)-3-[3-[(2-methyl-3-oxo-1,4-dihydroisoquinolin-5-yl)amino]-1H-pyrazol-5-yl]cyclopentyl] N-propan-2-ylcarbamate;[(1R,3S)-3-[3-[(2-oxo-1,3-dihydroinden-4-yl)amino]-1H-pyrazol-5-yl]cyclopentyl] N-propan-2-ylcarbamate
• SMILES: CC(C)NC(=O)OC1CC[C@H](c2cc(Nc3cccc4c3CC(=O)N(C)C4)n[nH]2)C1.CC(C)NC(=O)O[C@@H]1CC[C@H](c2cc(Nc3cccc4c3CC(=O)C4)n[nH]2)C1
• InChI: InChI=1S/C22H29N5O3.C21H26N4O3/c1-13(2)23-22(29)30-16-8-7-14(9-16)19-11-20(26-25-19)24-18-6-4-5-15-12-27(3)21(28)10-17(15)18;1-12(2)22-21(27)28-16-7-6-14(9-16)19-11-20(25-24-19)23-18-5-3-4-13-8-15(26)10-17(13)18/h4-6,11,13-14,16H,7-10,12H2,1-3H3,(H,23,29)(H2,24,25,26);3-5,11-12,14,16H,6-10H2,1-2H3,(H,22,27)(H2,23,24,25)/t14-,16?;14-,16+/m00/s1
• InChIKey: WONJBURSQTZFGP-VLTVJSQCSA-N
• XLogP: 7.03
• TPSA: 195.46 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	793.97
LogP ≤ 5	7.03
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of [(3S)-3-[3-[(2-methyl-3-oxo-1,4-dihydroisoquinolin-5-yl)amino]-1H-pyrazol-5-yl]cyclopentyl] N-propan-2-ylcarbamate;[(1R,3S)-3-[3-[(2-oxo-1,3-dihydroinden-4-yl)amino]-1H-pyrazol-5-yl]cyclopentyl] N-propan-2-ylcarbamate?

The IUPAC name of [(3S)-3-[3-[(2-methyl-3-oxo-1,4-dihydroisoquinolin-5-yl)amino]-1H-pyrazol-5-yl]cyclopentyl] N-propan-2-ylcarbamate;[(1R,3S)-3-[3-[(2-oxo-1,3-dihydroinden-4-yl)amino]-1H-pyrazol-5-yl]cyclopentyl] N-propan-2-ylcarbamate (CID 170623426) is [(3S)-3-[3-[(2-methyl-3-oxo-1,4-dihydroisoquinolin-5-yl)amino]-1H-pyrazol-5-yl]cyclopentyl] N-propan-2-ylcarbamate;[(1R,3S)-3-[3-[(2-oxo-1,3-dihydroinden-4-yl)amino]-1H-pyrazol-5-yl]cyclopentyl] N-propan-2-ylcarbamate.

What is the SMILES notation for [(3S)-3-[3-[(2-methyl-3-oxo-1,4-dihydroisoquinolin-5-yl)amino]-1H-pyrazol-5-yl]cyclopentyl] N-propan-2-ylcarbamate;[(1R,3S)-3-[3-[(2-oxo-1,3-dihydroinden-4-yl)amino]-1H-pyrazol-5-yl]cyclopentyl] N-propan-2-ylcarbamate?

The canonical SMILES for [(3S)-3-[3-[(2-methyl-3-oxo-1,4-dihydroisoquinolin-5-yl)amino]-1H-pyrazol-5-yl]cyclopentyl] N-propan-2-ylcarbamate;[(1R,3S)-3-[3-[(2-oxo-1,3-dihydroinden-4-yl)amino]-1H-pyrazol-5-yl]cyclopentyl] N-propan-2-ylcarbamate is CC(C)NC(=O)OC1CC[C@H](c2cc(Nc3cccc4c3CC(=O)N(C)C4)n[nH]2)C1.CC(C)NC(=O)O[C@@H]1CC[C@H](c2cc(Nc3cccc4c3CC(=O)C4)n[nH]2)C1.

What is the InChIKey of [(3S)-3-[3-[(2-methyl-3-oxo-1,4-dihydroisoquinolin-5-yl)amino]-1H-pyrazol-5-yl]cyclopentyl] N-propan-2-ylcarbamate;[(1R,3S)-3-[3-[(2-oxo-1,3-dihydroinden-4-yl)amino]-1H-pyrazol-5-yl]cyclopentyl] N-propan-2-ylcarbamate?

The InChIKey is WONJBURSQTZFGP-VLTVJSQCSA-N. The full InChI is InChI=1S/C22H29N5O3.C21H26N4O3/c1-13(2)23-22(29)30-16-8-7-14(9-16)19-11-20(26-25-19)24-18-6-4-5-15-12-27(3)21(28)10-17(15)18;1-12(2)22-21(27)28-16-7-6-14(9-16)19-11-20(25-24-19)23-18-5-3-4-13-8-15(26)10-17(13)18/h4-6,11,13-14,16H,7-10,12H2,1-3H3,(H,23,29)(H2,24,25,26);3-5,11-12,14,16H,6-10H2,1-2H3,(H,22,27)(H2,23,24,25)/t14-,16?;14-,16+/m00/s1.

What are the key properties of [(3S)-3-[3-[(2-methyl-3-oxo-1,4-dihydroisoquinolin-5-yl)amino]-1H-pyrazol-5-yl]cyclopentyl] N-propan-2-ylcarbamate;[(1R,3S)-3-[3-[(2-oxo-1,3-dihydroinden-4-yl)amino]-1H-pyrazol-5-yl]cyclopentyl] N-propan-2-ylcarbamate?

[(3S)-3-[3-[(2-methyl-3-oxo-1,4-dihydroisoquinolin-5-yl)amino]-1H-pyrazol-5-yl]cyclopentyl] N-propan-2-ylcarbamate;[(1R,3S)-3-[3-[(2-oxo-1,3-dihydroinden-4-yl)amino]-1H-pyrazol-5-yl]cyclopentyl] N-propan-2-ylcarbamate has a molecular weight of 793.97 g/mol, XLogP of 7.03, 10 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S)-3-[3-[(2-methyl-3-oxo-1,4-dihydroisoquinolin-5-yl)amino]-1H-pyrazol-5-yl]cyclopentyl] N-propan-2-ylcarbamate;[(1R,3S)-3-[3-[(2-oxo-1,3-dihydroinden-4-yl)amino]-1H-pyrazol-5-yl]cyclopentyl] N-propan-2-ylcarbamate is sourced from PubChem (CID 170623426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).