2-(4-tert-butylpiperazin-1-yl)-6-(cyclobutylamino)-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

C35H65N7O4 — CID 162458175

About 2-(4-tert-butylpiperazin-1-yl)-6-(cyclobutylamino)-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-(4-tert-butylpiperazin-1-yl)-6-(cyclobutylamino)-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 162458175) has the molecular formula C35H65N7O4 and a molecular weight of 647.95 g/mol. Its IUPAC name is 2-(4-tert-butylpiperazin-1-yl)-6-(cyclobutylamino)-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-(4-tert-butylpiperazin-1-yl)-6-(cyclobutylamino)-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: 162458175
• Molecular Formula: C35H65N7O4
• Molecular Weight: 647.95 g/mol
• Exact Mass: 647.51
• IUPAC Name: 2-(4-tert-butylpiperazin-1-yl)-6-(cyclobutylamino)-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: CC1NCOC1COC1CCC2CN(C[C@@H](O)CNC(=O)C3CC(NC4CCC4)NC(N4CCN(C(C)(C)C)CC4)C3)CCC2C1
• InChI: InChI=1S/C35H65N7O4/c1-24-31(46-23-37-24)22-45-30-9-8-26-20-40(11-10-25(26)16-30)21-29(43)19-36-34(44)27-17-32(38-28-6-5-7-28)39-33(18-27)41-12-14-42(15-13-41)35(2,3)4/h24-33,37-39,43H,5-23H2,1-4H3,(H,36,44)/t24?,25?,26?,27?,29-,30?,31?,32?,33?/m0/s1
• InChIKey: MOUFGSFBBDZHBD-KOQJJIJYSA-N
• XLogP: 1.52
• 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	647.95
LogP ≤ 5	1.52
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-(4-tert-butylpiperazin-1-yl)-6-(cyclobutylamino)-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-(4-tert-butylpiperazin-1-yl)-6-(cyclobutylamino)-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 162458175) is 2-(4-tert-butylpiperazin-1-yl)-6-(cyclobutylamino)-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-(4-tert-butylpiperazin-1-yl)-6-(cyclobutylamino)-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-(4-tert-butylpiperazin-1-yl)-6-(cyclobutylamino)-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 CC1NCOC1COC1CCC2CN(C[C@@H](O)CNC(=O)C3CC(NC4CCC4)NC(N4CCN(C(C)(C)C)CC4)C3)CCC2C1.

What is the InChIKey of 2-(4-tert-butylpiperazin-1-yl)-6-(cyclobutylamino)-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 MOUFGSFBBDZHBD-KOQJJIJYSA-N. The full InChI is InChI=1S/C35H65N7O4/c1-24-31(46-23-37-24)22-45-30-9-8-26-20-40(11-10-25(26)16-30)21-29(43)19-36-34(44)27-17-32(38-28-6-5-7-28)39-33(18-27)41-12-14-42(15-13-41)35(2,3)4/h24-33,37-39,43H,5-23H2,1-4H3,(H,36,44)/t24?,25?,26?,27?,29-,30?,31?,32?,33?/m0/s1.

What are the key properties of 2-(4-tert-butylpiperazin-1-yl)-6-(cyclobutylamino)-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-(4-tert-butylpiperazin-1-yl)-6-(cyclobutylamino)-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 647.95 g/mol, XLogP of 1.52, 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)-6-(cyclobutylamino)-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 162458175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).