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

C32H60N6O4 — CID 162458512

IUPAC2-(cyclobutylamino)-N-[(2S)-2-hydroxy-3-[5-methyl-6-[(4-methyl-1,3-oxazolidin-5-yl)methoxy]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]propyl]-6-[methyl(propyl)amino]piperidine-4-carboxamide
SMILESCCCN(C)C1CC(C(=O)NC[C@H](O)CN2CCC3C(CCC(OCC4OCNC4C)C3C)C2)CC(NC2CCC2)N1
InChIInChI=1S/C32H60N6O4/c1-5-12-37(4)31-15-24(14-30(36-31)35-25-7-6-8-25)32(40)33-16-26(39)18-38-13-11-27-21(2)28(10-9-23(27)17-38)41-19-29-22(3)34-20-42-29/h21-31,34-36,39H,5-20H2,1-4H3,(H,33,40)/t21?,22?,23?,24?,26-,27?,28?,29?,30?,31?/m0/s1
InChIKeyPHQOVCXCCZJKDF-CPNDECRMSA-N
MW592.87 g/mol
LogP1.69
Rot. Bonds13

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

2-(cyclobutylamino)-N-[(2S)-2-hydroxy-3-[5-methyl-6-[(4-methyl-1,3-oxazolidin-5-yl)methoxy]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]propyl]-6-[methyl(propyl)amino]piperidine-4-carboxamide (PubChem CID 162458512) has the molecular formula C32H60N6O4 and a molecular weight of 592.87 g/mol. Its IUPAC name is 2-(cyclobutylamino)-N-[(2S)-2-hydroxy-3-[5-methyl-6-[(4-methyl-1,3-oxazolidin-5-yl)methoxy]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]propyl]-6-[methyl(propyl)amino]piperidine-4-carboxamide.

Molecular Properties

Compound Name2-(cyclobutylamino)-N-[(2S)-2-hydroxy-3-[5-methyl-6-[(4-methyl-1,3-oxazolidin-5-yl)methoxy]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]propyl]-6-[methyl(propyl)amino]piperidine-4-carboxamide
PubChem CID162458512
Molecular FormulaC32H60N6O4
Molecular Weight592.87 g/mol
Exact Mass592.47
IUPAC Name2-(cyclobutylamino)-N-[(2S)-2-hydroxy-3-[5-methyl-6-[(4-methyl-1,3-oxazolidin-5-yl)methoxy]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]propyl]-6-[methyl(propyl)amino]piperidine-4-carboxamide
SMILESCCCN(C)C1CC(C(=O)NC[C@H](O)CN2CCC3C(CCC(OCC4OCNC4C)C3C)C2)CC(NC2CCC2)N1
InChIInChI=1S/C32H60N6O4/c1-5-12-37(4)31-15-24(14-30(36-31)35-25-7-6-8-25)32(40)33-16-26(39)18-38-13-11-27-21(2)28(10-9-23(27)17-38)41-19-29-22(3)34-20-42-29/h21-31,34-36,39H,5-20H2,1-4H3,(H,33,40)/t21?,22?,23?,24?,26-,27?,28?,29?,30?,31?/m0/s1
InChIKeyPHQOVCXCCZJKDF-CPNDECRMSA-N
XLogP1.69
TPSA110.36 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500592.87
LogP ≤ 51.69
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Analyze 2-(cyclobutylamino)-N-[(2S)-2-hydroxy-3-[5-methyl-6-[(4-methyl-1,3-oxazolidin-5-yl)methoxy]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]propyl]-6-[methyl(propyl)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-[5-methyl-6-[(4-methyl-1,3-oxazolidin-5-yl)methoxy]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]propyl]-6-[methyl(propyl)amino]piperidine-4-carboxamide?
The IUPAC name of 2-(cyclobutylamino)-N-[(2S)-2-hydroxy-3-[5-methyl-6-[(4-methyl-1,3-oxazolidin-5-yl)methoxy]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]propyl]-6-[methyl(propyl)amino]piperidine-4-carboxamide (CID 162458512) is 2-(cyclobutylamino)-N-[(2S)-2-hydroxy-3-[5-methyl-6-[(4-methyl-1,3-oxazolidin-5-yl)methoxy]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]propyl]-6-[methyl(propyl)amino]piperidine-4-carboxamide.
What is the SMILES notation for 2-(cyclobutylamino)-N-[(2S)-2-hydroxy-3-[5-methyl-6-[(4-methyl-1,3-oxazolidin-5-yl)methoxy]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]propyl]-6-[methyl(propyl)amino]piperidine-4-carboxamide?
The canonical SMILES for 2-(cyclobutylamino)-N-[(2S)-2-hydroxy-3-[5-methyl-6-[(4-methyl-1,3-oxazolidin-5-yl)methoxy]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]propyl]-6-[methyl(propyl)amino]piperidine-4-carboxamide is CCCN(C)C1CC(C(=O)NC[C@H](O)CN2CCC3C(CCC(OCC4OCNC4C)C3C)C2)CC(NC2CCC2)N1.
What is the InChIKey of 2-(cyclobutylamino)-N-[(2S)-2-hydroxy-3-[5-methyl-6-[(4-methyl-1,3-oxazolidin-5-yl)methoxy]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]propyl]-6-[methyl(propyl)amino]piperidine-4-carboxamide?
The InChIKey is PHQOVCXCCZJKDF-CPNDECRMSA-N. The full InChI is InChI=1S/C32H60N6O4/c1-5-12-37(4)31-15-24(14-30(36-31)35-25-7-6-8-25)32(40)33-16-26(39)18-38-13-11-27-21(2)28(10-9-23(27)17-38)41-19-29-22(3)34-20-42-29/h21-31,34-36,39H,5-20H2,1-4H3,(H,33,40)/t21?,22?,23?,24?,26-,27?,28?,29?,30?,31?/m0/s1.
What are the key properties of 2-(cyclobutylamino)-N-[(2S)-2-hydroxy-3-[5-methyl-6-[(4-methyl-1,3-oxazolidin-5-yl)methoxy]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]propyl]-6-[methyl(propyl)amino]piperidine-4-carboxamide?
2-(cyclobutylamino)-N-[(2S)-2-hydroxy-3-[5-methyl-6-[(4-methyl-1,3-oxazolidin-5-yl)methoxy]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]propyl]-6-[methyl(propyl)amino]piperidine-4-carboxamide has a molecular weight of 592.87 g/mol, XLogP of 1.69, 13 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclobutylamino)-N-[(2S)-2-hydroxy-3-[5-methyl-6-[(4-methyl-1,3-oxazolidin-5-yl)methoxy]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]propyl]-6-[methyl(propyl)amino]piperidine-4-carboxamide is sourced from PubChem (CID 162458512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).