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]-2-(cyclobutylamino)-6-(4-propan-2-ylpiperazin-1-yl)piperidine-4-carboxamide

C33H60ClN7O4 — CID 162458098

About 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]-2-(cyclobutylamino)-6-(4-propan-2-ylpiperazin-1-yl)piperidine-4-carboxamide

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]-2-(cyclobutylamino)-6-(4-propan-2-ylpiperazin-1-yl)piperidine-4-carboxamide (PubChem CID 162458098) has the molecular formula C33H60ClN7O4 and a molecular weight of 654.34 g/mol. Its IUPAC name is 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]-2-(cyclobutylamino)-6-(4-propan-2-ylpiperazin-1-yl)piperidine-4-carboxamide.

Molecular Properties

• Compound Name: 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]-2-(cyclobutylamino)-6-(4-propan-2-ylpiperazin-1-yl)piperidine-4-carboxamide
• PubChem CID: 162458098
• Molecular Formula: C33H60ClN7O4
• Molecular Weight: 654.34 g/mol
• Exact Mass: 653.44
• IUPAC Name: 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]-2-(cyclobutylamino)-6-(4-propan-2-ylpiperazin-1-yl)piperidine-4-carboxamide
• SMILES: CC(C)N1CCN(C2CC(C(=O)NC[C@H](O)CN3CCC4C(CCC(OCC5CNCO5)C4Cl)C3)CC(NC3CCC3)N2)CC1
• InChI: InChI=1S/C33H60ClN7O4/c1-22(2)40-10-12-41(13-11-40)31-15-24(14-30(38-31)37-25-4-3-5-25)33(43)36-16-26(42)19-39-9-8-28-23(18-39)6-7-29(32(28)34)44-20-27-17-35-21-45-27/h22-32,35,37-38,42H,3-21H2,1-2H3,(H,36,43)/t23?,24?,26-,27?,28?,29?,30?,31?,32?/m0/s1
• InChIKey: VZHIJNLNULJHIH-FGYYAEDCSA-N
• XLogP: 0.95
• TPSA: 113.60 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	654.34
LogP ≤ 5	0.95
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 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]-2-(cyclobutylamino)-6-(4-propan-2-ylpiperazin-1-yl)piperidine-4-carboxamide?

The IUPAC name of 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]-2-(cyclobutylamino)-6-(4-propan-2-ylpiperazin-1-yl)piperidine-4-carboxamide (CID 162458098) is 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]-2-(cyclobutylamino)-6-(4-propan-2-ylpiperazin-1-yl)piperidine-4-carboxamide.

What is the SMILES notation for 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]-2-(cyclobutylamino)-6-(4-propan-2-ylpiperazin-1-yl)piperidine-4-carboxamide?

The canonical SMILES for 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]-2-(cyclobutylamino)-6-(4-propan-2-ylpiperazin-1-yl)piperidine-4-carboxamide is CC(C)N1CCN(C2CC(C(=O)NC[C@H](O)CN3CCC4C(CCC(OCC5CNCO5)C4Cl)C3)CC(NC3CCC3)N2)CC1.

What is the InChIKey of 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]-2-(cyclobutylamino)-6-(4-propan-2-ylpiperazin-1-yl)piperidine-4-carboxamide?

The InChIKey is VZHIJNLNULJHIH-FGYYAEDCSA-N. The full InChI is InChI=1S/C33H60ClN7O4/c1-22(2)40-10-12-41(13-11-40)31-15-24(14-30(38-31)37-25-4-3-5-25)33(43)36-16-26(42)19-39-9-8-28-23(18-39)6-7-29(32(28)34)44-20-27-17-35-21-45-27/h22-32,35,37-38,42H,3-21H2,1-2H3,(H,36,43)/t23?,24?,26-,27?,28?,29?,30?,31?,32?/m0/s1.

What are the key properties of 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]-2-(cyclobutylamino)-6-(4-propan-2-ylpiperazin-1-yl)piperidine-4-carboxamide?

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]-2-(cyclobutylamino)-6-(4-propan-2-ylpiperazin-1-yl)piperidine-4-carboxamide has a molecular weight of 654.34 g/mol, XLogP of 0.95, 12 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 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]-2-(cyclobutylamino)-6-(4-propan-2-ylpiperazin-1-yl)piperidine-4-carboxamide is sourced from PubChem (CID 162458098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).