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

C30H56N6O5 — CID 167367677

IUPAC2-(cyclobutylamino)-N-[(2S)-2-hydroxy-3-[6-(1,3-oxazolidin-5-ylmethoxy)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]propyl]-6-[2-methoxyethyl(methyl)amino]piperidine-4-carboxamide
SMILESCOCCN(C)C1CC(C(=O)NC[C@H](O)CN2CCC3CC(OCC4CNCO4)CCC3C2)CC(NC2CCC2)N1
InChIInChI=1S/C30H56N6O5/c1-35(10-11-39-2)29-14-23(13-28(34-29)33-24-4-3-5-24)30(38)32-15-25(37)18-36-9-8-21-12-26(7-6-22(21)17-36)40-19-27-16-31-20-41-27/h21-29,31,33-34,37H,3-20H2,1-2H3,(H,32,38)/t21?,22?,23?,25-,26?,27?,28?,29?/m0/s1
InChIKeyZULGICDGCZANBJ-RNGJFDTCSA-N
MW580.82 g/mol
LogP0.29
Rot. Bonds14

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

2-(cyclobutylamino)-N-[(2S)-2-hydroxy-3-[6-(1,3-oxazolidin-5-ylmethoxy)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]propyl]-6-[2-methoxyethyl(methyl)amino]piperidine-4-carboxamide (PubChem CID 167367677) has the molecular formula C30H56N6O5 and a molecular weight of 580.82 g/mol. Its IUPAC name is 2-(cyclobutylamino)-N-[(2S)-2-hydroxy-3-[6-(1,3-oxazolidin-5-ylmethoxy)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]propyl]-6-[2-methoxyethyl(methyl)amino]piperidine-4-carboxamide.

Molecular Properties

Compound Name2-(cyclobutylamino)-N-[(2S)-2-hydroxy-3-[6-(1,3-oxazolidin-5-ylmethoxy)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]propyl]-6-[2-methoxyethyl(methyl)amino]piperidine-4-carboxamide
PubChem CID167367677
Molecular FormulaC30H56N6O5
Molecular Weight580.82 g/mol
Exact Mass580.43
IUPAC Name2-(cyclobutylamino)-N-[(2S)-2-hydroxy-3-[6-(1,3-oxazolidin-5-ylmethoxy)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]propyl]-6-[2-methoxyethyl(methyl)amino]piperidine-4-carboxamide
SMILESCOCCN(C)C1CC(C(=O)NC[C@H](O)CN2CCC3CC(OCC4CNCO4)CCC3C2)CC(NC2CCC2)N1
InChIInChI=1S/C30H56N6O5/c1-35(10-11-39-2)29-14-23(13-28(34-29)33-24-4-3-5-24)30(38)32-15-25(37)18-36-9-8-21-12-26(7-6-22(21)17-36)40-19-27-16-31-20-41-27/h21-29,31,33-34,37H,3-20H2,1-2H3,(H,32,38)/t21?,22?,23?,25-,26?,27?,28?,29?/m0/s1
InChIKeyZULGICDGCZANBJ-RNGJFDTCSA-N
XLogP0.29
TPSA119.59 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500580.82
LogP ≤ 50.29
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Analyze 2-(cyclobutylamino)-N-[(2S)-2-hydroxy-3-[6-(1,3-oxazolidin-5-ylmethoxy)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]propyl]-6-[2-methoxyethyl(methyl)amino]piperidine-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(cyclobutylamino)-N-[(2S)-2-hydroxy-3-[6-(1,3-oxazolidin-5-ylmethoxy)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]propyl]-6-[2-methoxyethyl(methyl)amino]piperidine-4-carboxamide?
The IUPAC name of 2-(cyclobutylamino)-N-[(2S)-2-hydroxy-3-[6-(1,3-oxazolidin-5-ylmethoxy)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]propyl]-6-[2-methoxyethyl(methyl)amino]piperidine-4-carboxamide (CID 167367677) is 2-(cyclobutylamino)-N-[(2S)-2-hydroxy-3-[6-(1,3-oxazolidin-5-ylmethoxy)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]propyl]-6-[2-methoxyethyl(methyl)amino]piperidine-4-carboxamide.
What is the SMILES notation for 2-(cyclobutylamino)-N-[(2S)-2-hydroxy-3-[6-(1,3-oxazolidin-5-ylmethoxy)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]propyl]-6-[2-methoxyethyl(methyl)amino]piperidine-4-carboxamide?
The canonical SMILES for 2-(cyclobutylamino)-N-[(2S)-2-hydroxy-3-[6-(1,3-oxazolidin-5-ylmethoxy)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]propyl]-6-[2-methoxyethyl(methyl)amino]piperidine-4-carboxamide is COCCN(C)C1CC(C(=O)NC[C@H](O)CN2CCC3CC(OCC4CNCO4)CCC3C2)CC(NC2CCC2)N1.
What is the InChIKey of 2-(cyclobutylamino)-N-[(2S)-2-hydroxy-3-[6-(1,3-oxazolidin-5-ylmethoxy)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]propyl]-6-[2-methoxyethyl(methyl)amino]piperidine-4-carboxamide?
The InChIKey is ZULGICDGCZANBJ-RNGJFDTCSA-N. The full InChI is InChI=1S/C30H56N6O5/c1-35(10-11-39-2)29-14-23(13-28(34-29)33-24-4-3-5-24)30(38)32-15-25(37)18-36-9-8-21-12-26(7-6-22(21)17-36)40-19-27-16-31-20-41-27/h21-29,31,33-34,37H,3-20H2,1-2H3,(H,32,38)/t21?,22?,23?,25-,26?,27?,28?,29?/m0/s1.
What are the key properties of 2-(cyclobutylamino)-N-[(2S)-2-hydroxy-3-[6-(1,3-oxazolidin-5-ylmethoxy)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]propyl]-6-[2-methoxyethyl(methyl)amino]piperidine-4-carboxamide?
2-(cyclobutylamino)-N-[(2S)-2-hydroxy-3-[6-(1,3-oxazolidin-5-ylmethoxy)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]propyl]-6-[2-methoxyethyl(methyl)amino]piperidine-4-carboxamide has a molecular weight of 580.82 g/mol, XLogP of 0.29, 14 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclobutylamino)-N-[(2S)-2-hydroxy-3-[6-(1,3-oxazolidin-5-ylmethoxy)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]propyl]-6-[2-methoxyethyl(methyl)amino]piperidine-4-carboxamide is sourced from PubChem (CID 167367677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).