2-(cyclobutylamino)-6-(4-ethylpiperazin-1-yl)-N-[(2S)-2-hydroxy-3-[6-[(4-methyl-1,3-oxazolidin-5-yl)methoxy]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]propyl]piperidine-4-carboxamide

C33H61N7O4 — CID 162458307

About 2-(cyclobutylamino)-6-(4-ethylpiperazin-1-yl)-N-[(2S)-2-hydroxy-3-[6-[(4-methyl-1,3-oxazolidin-5-yl)methoxy]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]propyl]piperidine-4-carboxamide

2-(cyclobutylamino)-6-(4-ethylpiperazin-1-yl)-N-[(2S)-2-hydroxy-3-[6-[(4-methyl-1,3-oxazolidin-5-yl)methoxy]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]propyl]piperidine-4-carboxamide (PubChem CID 162458307) has the molecular formula C33H61N7O4 and a molecular weight of 619.90 g/mol. Its IUPAC name is 2-(cyclobutylamino)-6-(4-ethylpiperazin-1-yl)-N-[(2S)-2-hydroxy-3-[6-[(4-methyl-1,3-oxazolidin-5-yl)methoxy]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]propyl]piperidine-4-carboxamide.

Molecular Properties

• Compound Name: 2-(cyclobutylamino)-6-(4-ethylpiperazin-1-yl)-N-[(2S)-2-hydroxy-3-[6-[(4-methyl-1,3-oxazolidin-5-yl)methoxy]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]propyl]piperidine-4-carboxamide
• PubChem CID: 162458307
• Molecular Formula: C33H61N7O4
• Molecular Weight: 619.90 g/mol
• Exact Mass: 619.48
• IUPAC Name: 2-(cyclobutylamino)-6-(4-ethylpiperazin-1-yl)-N-[(2S)-2-hydroxy-3-[6-[(4-methyl-1,3-oxazolidin-5-yl)methoxy]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]propyl]piperidine-4-carboxamide
• SMILES: CCN1CCN(C2CC(C(=O)NC[C@H](O)CN3CCC4CC(OCC5OCNC5C)CCC4C3)CC(NC3CCC3)N2)CC1
• InChI: InChI=1S/C33H61N7O4/c1-3-38-11-13-40(14-12-38)32-17-26(16-31(37-32)36-27-5-4-6-27)33(42)34-18-28(41)20-39-10-9-24-15-29(8-7-25(24)19-39)43-21-30-23(2)35-22-44-30/h23-32,35-37,41H,3-22H2,1-2H3,(H,34,42)/t23?,24?,25?,26?,28-,29?,30?,31?,32?/m0/s1
• InChIKey: ACMBQDDTLUNCHU-IPYLRBEISA-N
• XLogP: 0.74
• TPSA: 113.60 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	619.90
LogP ≤ 5	0.74
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-(cyclobutylamino)-6-(4-ethylpiperazin-1-yl)-N-[(2S)-2-hydroxy-3-[6-[(4-methyl-1,3-oxazolidin-5-yl)methoxy]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]propyl]piperidine-4-carboxamide?

The IUPAC name of 2-(cyclobutylamino)-6-(4-ethylpiperazin-1-yl)-N-[(2S)-2-hydroxy-3-[6-[(4-methyl-1,3-oxazolidin-5-yl)methoxy]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]propyl]piperidine-4-carboxamide (CID 162458307) is 2-(cyclobutylamino)-6-(4-ethylpiperazin-1-yl)-N-[(2S)-2-hydroxy-3-[6-[(4-methyl-1,3-oxazolidin-5-yl)methoxy]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]propyl]piperidine-4-carboxamide.

What is the SMILES notation for 2-(cyclobutylamino)-6-(4-ethylpiperazin-1-yl)-N-[(2S)-2-hydroxy-3-[6-[(4-methyl-1,3-oxazolidin-5-yl)methoxy]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]propyl]piperidine-4-carboxamide?

The canonical SMILES for 2-(cyclobutylamino)-6-(4-ethylpiperazin-1-yl)-N-[(2S)-2-hydroxy-3-[6-[(4-methyl-1,3-oxazolidin-5-yl)methoxy]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]propyl]piperidine-4-carboxamide is CCN1CCN(C2CC(C(=O)NC[C@H](O)CN3CCC4CC(OCC5OCNC5C)CCC4C3)CC(NC3CCC3)N2)CC1.

What is the InChIKey of 2-(cyclobutylamino)-6-(4-ethylpiperazin-1-yl)-N-[(2S)-2-hydroxy-3-[6-[(4-methyl-1,3-oxazolidin-5-yl)methoxy]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]propyl]piperidine-4-carboxamide?

The InChIKey is ACMBQDDTLUNCHU-IPYLRBEISA-N. The full InChI is InChI=1S/C33H61N7O4/c1-3-38-11-13-40(14-12-38)32-17-26(16-31(37-32)36-27-5-4-6-27)33(42)34-18-28(41)20-39-10-9-24-15-29(8-7-25(24)19-39)43-21-30-23(2)35-22-44-30/h23-32,35-37,41H,3-22H2,1-2H3,(H,34,42)/t23?,24?,25?,26?,28-,29?,30?,31?,32?/m0/s1.

What are the key properties of 2-(cyclobutylamino)-6-(4-ethylpiperazin-1-yl)-N-[(2S)-2-hydroxy-3-[6-[(4-methyl-1,3-oxazolidin-5-yl)methoxy]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]propyl]piperidine-4-carboxamide?

2-(cyclobutylamino)-6-(4-ethylpiperazin-1-yl)-N-[(2S)-2-hydroxy-3-[6-[(4-methyl-1,3-oxazolidin-5-yl)methoxy]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]propyl]piperidine-4-carboxamide has a molecular weight of 619.90 g/mol, XLogP of 0.74, 12 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(cyclobutylamino)-6-(4-ethylpiperazin-1-yl)-N-[(2S)-2-hydroxy-3-[6-[(4-methyl-1,3-oxazolidin-5-yl)methoxy]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]propyl]piperidine-4-carboxamide is sourced from PubChem (CID 162458307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).