2-(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]-6-[2-methoxyethyl(methyl)amino]piperidine-4-carboxamide

C31H58N6O5 — CID 167367653

IUPAC2-(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]-6-[2-methoxyethyl(methyl)amino]piperidine-4-carboxamide
SMILESCOCCN(C)C1CC(C(=O)NC[C@H](O)CN2CCC3CC(OCC4OCNC4C)CCC3C2)CC(NC2CCC2)N1
InChIInChI=1S/C31H58N6O5/c1-21-28(42-20-33-21)19-41-27-8-7-23-17-37(10-9-22(23)13-27)18-26(38)16-32-31(39)24-14-29(34-25-5-4-6-25)35-30(15-24)36(2)11-12-40-3/h21-30,33-35,38H,4-20H2,1-3H3,(H,32,39)/t21?,22?,23?,24?,26-,27?,28?,29?,30?/m0/s1
InChIKeyYHRBUKIANCZFGC-IAKJOBLKSA-N
MW594.84 g/mol
LogP0.68
Rot. Bonds14

About 2-(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]-6-[2-methoxyethyl(methyl)amino]piperidine-4-carboxamide

2-(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]-6-[2-methoxyethyl(methyl)amino]piperidine-4-carboxamide (PubChem CID 167367653) has the molecular formula C31H58N6O5 and a molecular weight of 594.84 g/mol. Its IUPAC name is 2-(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]-6-[2-methoxyethyl(methyl)amino]piperidine-4-carboxamide.

Molecular Properties

Compound Name2-(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]-6-[2-methoxyethyl(methyl)amino]piperidine-4-carboxamide
PubChem CID167367653
Molecular FormulaC31H58N6O5
Molecular Weight594.84 g/mol
Exact Mass594.45
IUPAC Name2-(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]-6-[2-methoxyethyl(methyl)amino]piperidine-4-carboxamide
SMILESCOCCN(C)C1CC(C(=O)NC[C@H](O)CN2CCC3CC(OCC4OCNC4C)CCC3C2)CC(NC2CCC2)N1
InChIInChI=1S/C31H58N6O5/c1-21-28(42-20-33-21)19-41-27-8-7-23-17-37(10-9-22(23)13-27)18-26(38)16-32-31(39)24-14-29(34-25-5-4-6-25)35-30(15-24)36(2)11-12-40-3/h21-30,33-35,38H,4-20H2,1-3H3,(H,32,39)/t21?,22?,23?,24?,26-,27?,28?,29?,30?/m0/s1
InChIKeyYHRBUKIANCZFGC-IAKJOBLKSA-N
XLogP0.68
TPSA119.59 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500594.84
LogP ≤ 50.68
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Analyze 2-(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]-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-[(4-methyl-1,3-oxazolidin-5-yl)methoxy]-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-[(4-methyl-1,3-oxazolidin-5-yl)methoxy]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]propyl]-6-[2-methoxyethyl(methyl)amino]piperidine-4-carboxamide (CID 167367653) is 2-(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]-6-[2-methoxyethyl(methyl)amino]piperidine-4-carboxamide.
What is the SMILES notation for 2-(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]-6-[2-methoxyethyl(methyl)amino]piperidine-4-carboxamide?
The canonical SMILES for 2-(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]-6-[2-methoxyethyl(methyl)amino]piperidine-4-carboxamide is COCCN(C)C1CC(C(=O)NC[C@H](O)CN2CCC3CC(OCC4OCNC4C)CCC3C2)CC(NC2CCC2)N1.
What is the InChIKey of 2-(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]-6-[2-methoxyethyl(methyl)amino]piperidine-4-carboxamide?
The InChIKey is YHRBUKIANCZFGC-IAKJOBLKSA-N. The full InChI is InChI=1S/C31H58N6O5/c1-21-28(42-20-33-21)19-41-27-8-7-23-17-37(10-9-22(23)13-27)18-26(38)16-32-31(39)24-14-29(34-25-5-4-6-25)35-30(15-24)36(2)11-12-40-3/h21-30,33-35,38H,4-20H2,1-3H3,(H,32,39)/t21?,22?,23?,24?,26-,27?,28?,29?,30?/m0/s1.
What are the key properties of 2-(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]-6-[2-methoxyethyl(methyl)amino]piperidine-4-carboxamide?
2-(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]-6-[2-methoxyethyl(methyl)amino]piperidine-4-carboxamide has a molecular weight of 594.84 g/mol, XLogP of 0.68, 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-[(4-methyl-1,3-oxazolidin-5-yl)methoxy]-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 167367653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).