acetyl 4-[[3-[[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]amino]-1H-indazol-7-yl]amino]piperidine-1-carboxylate

C27H34N6O4 — CID 175390203

About acetyl 4-[[3-[[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]amino]-1H-indazol-7-yl]amino]piperidine-1-carboxylate

acetyl 4-[[3-[[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]amino]-1H-indazol-7-yl]amino]piperidine-1-carboxylate (PubChem CID 175390203) has the molecular formula C27H34N6O4 and a molecular weight of 506.61 g/mol. Its IUPAC name is acetyl 4-[[3-[[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]amino]-1H-indazol-7-yl]amino]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: acetyl 4-[[3-[[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]amino]-1H-indazol-7-yl]amino]piperidine-1-carboxylate
• PubChem CID: 175390203
• Molecular Formula: C27H34N6O4
• Molecular Weight: 506.61 g/mol
• Exact Mass: 506.26
• IUPAC Name: acetyl 4-[[3-[[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]amino]-1H-indazol-7-yl]amino]piperidine-1-carboxylate
• SMILES: CC(=O)OC(=O)N1CCC(Nc2cccc3c(NC[C@H](O)CN4CCc5ccccc5C4)n[nH]c23)CC1
• InChI: InChI=1S/C27H34N6O4/c1-18(34)37-27(36)33-13-10-21(11-14-33)29-24-8-4-7-23-25(24)30-31-26(23)28-15-22(35)17-32-12-9-19-5-2-3-6-20(19)16-32/h2-8,21-22,29,35H,9-17H2,1H3,(H2,28,30,31)/t22-/m0/s1
• InChIKey: XOGBPRCXMLACIF-QFIPXVFZSA-N
• XLogP: 2.95
• TPSA: 122.82 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.61
LogP ≤ 5	2.95
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of acetyl 4-[[3-[[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]amino]-1H-indazol-7-yl]amino]piperidine-1-carboxylate?

The IUPAC name of acetyl 4-[[3-[[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]amino]-1H-indazol-7-yl]amino]piperidine-1-carboxylate (CID 175390203) is acetyl 4-[[3-[[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]amino]-1H-indazol-7-yl]amino]piperidine-1-carboxylate.

What is the SMILES notation for acetyl 4-[[3-[[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]amino]-1H-indazol-7-yl]amino]piperidine-1-carboxylate?

The canonical SMILES for acetyl 4-[[3-[[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]amino]-1H-indazol-7-yl]amino]piperidine-1-carboxylate is CC(=O)OC(=O)N1CCC(Nc2cccc3c(NC[C@H](O)CN4CCc5ccccc5C4)n[nH]c23)CC1.

What is the InChIKey of acetyl 4-[[3-[[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]amino]-1H-indazol-7-yl]amino]piperidine-1-carboxylate?

The InChIKey is XOGBPRCXMLACIF-QFIPXVFZSA-N. The full InChI is InChI=1S/C27H34N6O4/c1-18(34)37-27(36)33-13-10-21(11-14-33)29-24-8-4-7-23-25(24)30-31-26(23)28-15-22(35)17-32-12-9-19-5-2-3-6-20(19)16-32/h2-8,21-22,29,35H,9-17H2,1H3,(H2,28,30,31)/t22-/m0/s1.

What are the key properties of acetyl 4-[[3-[[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]amino]-1H-indazol-7-yl]amino]piperidine-1-carboxylate?

acetyl 4-[[3-[[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]amino]-1H-indazol-7-yl]amino]piperidine-1-carboxylate has a molecular weight of 506.61 g/mol, XLogP of 2.95, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for acetyl 4-[[3-[[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]amino]-1H-indazol-7-yl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 175390203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).