2-(4-tert-butylpiperazin-1-yl)-N-[(2S)-3-[5-chloro-6-(1,3-oxazolidin-5-ylmethoxy)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-hydroxypropyl]-6-(cyclobutylamino)piperidine-4-carboxamide

C34H62ClN7O4 — CID 162458358

About 2-(4-tert-butylpiperazin-1-yl)-N-[(2S)-3-[5-chloro-6-(1,3-oxazolidin-5-ylmethoxy)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-hydroxypropyl]-6-(cyclobutylamino)piperidine-4-carboxamide

2-(4-tert-butylpiperazin-1-yl)-N-[(2S)-3-[5-chloro-6-(1,3-oxazolidin-5-ylmethoxy)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-hydroxypropyl]-6-(cyclobutylamino)piperidine-4-carboxamide (PubChem CID 162458358) has the molecular formula C34H62ClN7O4 and a molecular weight of 668.37 g/mol. Its IUPAC name is 2-(4-tert-butylpiperazin-1-yl)-N-[(2S)-3-[5-chloro-6-(1,3-oxazolidin-5-ylmethoxy)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-hydroxypropyl]-6-(cyclobutylamino)piperidine-4-carboxamide.

Molecular Properties

• Compound Name: 2-(4-tert-butylpiperazin-1-yl)-N-[(2S)-3-[5-chloro-6-(1,3-oxazolidin-5-ylmethoxy)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-hydroxypropyl]-6-(cyclobutylamino)piperidine-4-carboxamide
• PubChem CID: 162458358
• Molecular Formula: C34H62ClN7O4
• Molecular Weight: 668.37 g/mol
• Exact Mass: 667.46
• IUPAC Name: 2-(4-tert-butylpiperazin-1-yl)-N-[(2S)-3-[5-chloro-6-(1,3-oxazolidin-5-ylmethoxy)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-hydroxypropyl]-6-(cyclobutylamino)piperidine-4-carboxamide
• SMILES: CC(C)(C)N1CCN(C2CC(C(=O)NC[C@H](O)CN3CCC4C(CCC(OCC5CNCO5)C4Cl)C3)CC(NC3CCC3)N2)CC1
• InChI: InChI=1S/C34H62ClN7O4/c1-34(2,3)42-13-11-41(12-14-42)31-16-24(15-30(39-31)38-25-5-4-6-25)33(44)37-17-26(43)20-40-10-9-28-23(19-40)7-8-29(32(28)35)45-21-27-18-36-22-46-27/h23-32,36,38-39,43H,4-22H2,1-3H3,(H,37,44)/t23?,24?,26-,27?,28?,29?,30?,31?,32?/m0/s1
• InChIKey: RRPLUIPACGHLRL-FGYYAEDCSA-N
• XLogP: 1.34
• TPSA: 113.60 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	668.37
LogP ≤ 5	1.34
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(4-tert-butylpiperazin-1-yl)-N-[(2S)-3-[5-chloro-6-(1,3-oxazolidin-5-ylmethoxy)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-hydroxypropyl]-6-(cyclobutylamino)piperidine-4-carboxamide?

The IUPAC name of 2-(4-tert-butylpiperazin-1-yl)-N-[(2S)-3-[5-chloro-6-(1,3-oxazolidin-5-ylmethoxy)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-hydroxypropyl]-6-(cyclobutylamino)piperidine-4-carboxamide (CID 162458358) is 2-(4-tert-butylpiperazin-1-yl)-N-[(2S)-3-[5-chloro-6-(1,3-oxazolidin-5-ylmethoxy)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-hydroxypropyl]-6-(cyclobutylamino)piperidine-4-carboxamide.

What is the SMILES notation for 2-(4-tert-butylpiperazin-1-yl)-N-[(2S)-3-[5-chloro-6-(1,3-oxazolidin-5-ylmethoxy)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-hydroxypropyl]-6-(cyclobutylamino)piperidine-4-carboxamide?

The canonical SMILES for 2-(4-tert-butylpiperazin-1-yl)-N-[(2S)-3-[5-chloro-6-(1,3-oxazolidin-5-ylmethoxy)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-hydroxypropyl]-6-(cyclobutylamino)piperidine-4-carboxamide is CC(C)(C)N1CCN(C2CC(C(=O)NC[C@H](O)CN3CCC4C(CCC(OCC5CNCO5)C4Cl)C3)CC(NC3CCC3)N2)CC1.

What is the InChIKey of 2-(4-tert-butylpiperazin-1-yl)-N-[(2S)-3-[5-chloro-6-(1,3-oxazolidin-5-ylmethoxy)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-hydroxypropyl]-6-(cyclobutylamino)piperidine-4-carboxamide?

The InChIKey is RRPLUIPACGHLRL-FGYYAEDCSA-N. The full InChI is InChI=1S/C34H62ClN7O4/c1-34(2,3)42-13-11-41(12-14-42)31-16-24(15-30(39-31)38-25-5-4-6-25)33(44)37-17-26(43)20-40-10-9-28-23(19-40)7-8-29(32(28)35)45-21-27-18-36-22-46-27/h23-32,36,38-39,43H,4-22H2,1-3H3,(H,37,44)/t23?,24?,26-,27?,28?,29?,30?,31?,32?/m0/s1.

What are the key properties of 2-(4-tert-butylpiperazin-1-yl)-N-[(2S)-3-[5-chloro-6-(1,3-oxazolidin-5-ylmethoxy)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-hydroxypropyl]-6-(cyclobutylamino)piperidine-4-carboxamide?

2-(4-tert-butylpiperazin-1-yl)-N-[(2S)-3-[5-chloro-6-(1,3-oxazolidin-5-ylmethoxy)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-hydroxypropyl]-6-(cyclobutylamino)piperidine-4-carboxamide has a molecular weight of 668.37 g/mol, XLogP of 1.34, 11 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-tert-butylpiperazin-1-yl)-N-[(2S)-3-[5-chloro-6-(1,3-oxazolidin-5-ylmethoxy)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-hydroxypropyl]-6-(cyclobutylamino)piperidine-4-carboxamide is sourced from PubChem (CID 162458358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).