2-[[1-(cyclobutanecarbonyl)azetidin-3-yl]amino]-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]piperidine-4-carboxamide

C30H52N6O5 — CID 162458234

IUPAC2-[[1-(cyclobutanecarbonyl)azetidin-3-yl]amino]-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]piperidine-4-carboxamide
SMILESO=C(NC[C@H](O)CN1CCC2CC(OCC3CNCO3)CCC2C1)C1CCNC(NC2CN(C(=O)C3CCC3)C2)C1
InChIInChI=1S/C30H52N6O5/c37-25(17-35-9-7-21-10-26(5-4-23(21)14-35)40-18-27-13-31-19-41-27)12-33-29(38)22-6-8-32-28(11-22)34-24-15-36(16-24)30(39)20-2-1-3-20/h20-28,31-32,34,37H,1-19H2,(H,33,38)/t21?,22?,23?,25-,26?,27?,28?/m0/s1
InChIKeyAZWSGXFJCFOHOE-BJRXCBNUSA-N
MW576.78 g/mol
LogP-0.16
Rot. Bonds11

About 2-[[1-(cyclobutanecarbonyl)azetidin-3-yl]amino]-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]piperidine-4-carboxamide

2-[[1-(cyclobutanecarbonyl)azetidin-3-yl]amino]-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]piperidine-4-carboxamide (PubChem CID 162458234) has the molecular formula C30H52N6O5 and a molecular weight of 576.78 g/mol. Its IUPAC name is 2-[[1-(cyclobutanecarbonyl)azetidin-3-yl]amino]-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]piperidine-4-carboxamide.

Molecular Properties

Compound Name2-[[1-(cyclobutanecarbonyl)azetidin-3-yl]amino]-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]piperidine-4-carboxamide
PubChem CID162458234
Molecular FormulaC30H52N6O5
Molecular Weight576.78 g/mol
Exact Mass576.40
IUPAC Name2-[[1-(cyclobutanecarbonyl)azetidin-3-yl]amino]-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]piperidine-4-carboxamide
SMILESO=C(NC[C@H](O)CN1CCC2CC(OCC3CNCO3)CCC2C1)C1CCNC(NC2CN(C(=O)C3CCC3)C2)C1
InChIInChI=1S/C30H52N6O5/c37-25(17-35-9-7-21-10-26(5-4-23(21)14-35)40-18-27-13-31-19-41-27)12-33-29(38)22-6-8-32-28(11-22)34-24-15-36(16-24)30(39)20-2-1-3-20/h20-28,31-32,34,37H,1-19H2,(H,33,38)/t21?,22?,23?,25-,26?,27?,28?/m0/s1
InChIKeyAZWSGXFJCFOHOE-BJRXCBNUSA-N
XLogP-0.16
TPSA127.43 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500576.78
LogP ≤ 5-0.16
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Analyze 2-[[1-(cyclobutanecarbonyl)azetidin-3-yl]amino]-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]piperidine-4-carboxamide with MolForge

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Launch Full Analysis

Related Compounds

2-[(1-acetylpiperidin-4-yl)amino]-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]piperidine-4-carboxamide
CID 162458552
N-[(2S)-2-hydroxy-3-[5-methyl-6-(1,3-oxazolidin-5-ylmethoxy)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]propyl]-2-[[1-(2-methylpropanoyl)azetidin-3-yl]amino]piperidine-4-carboxamide
CID 167367698
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
N-[(2S)-3-[5-chloro-6-(1,3-oxazolidin-5-ylmethoxy)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-hydroxypropyl]-2-[(3-fluorocyclopentyl)amino]piperidine-4-carboxamide
CID 167367643
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]-3-(oxetan-3-ylamino)cyclohexane-1-carboxamide
CID 162458484
2-(4-acetylpiperazin-1-yl)-N-[(2S)-3-[5-chloro-6-(1,3-oxazolidin-5-ylmethoxy)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-hydroxypropyl]-6-(cyclobutylamino)piperidine-4-carboxamide
CID 162458422
N-[(2S)-3-[5-chloro-6-(pyrazolidin-4-ylmethoxy)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-hydroxypropyl]-2-(cyclobutylamino)piperidine-4-carboxamide
CID 167367703
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
N-[(2S)-3-[5-chloro-6-(1,3-oxazolidin-5-ylmethoxy)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-hydroxypropyl]-2-(cyclobutylamino)-6-(4-propan-2-ylpiperazin-1-yl)piperidine-4-carboxamide
CID 162458098
2-(cyclopentylamino)-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]piperidine-4-carboxamide
CID 171417779
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
2-(4-tert-butylpiperazin-1-yl)-N-[(2S)-3-[5-chloro-6-(1,3-oxazolidin-5-ylmethoxy)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-hydroxypropyl]-6-(cyclobutylamino)piperidine-4-carboxamide
CID 162458358

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(cyclobutanecarbonyl)azetidin-3-yl]amino]-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]piperidine-4-carboxamide?
The IUPAC name of 2-[[1-(cyclobutanecarbonyl)azetidin-3-yl]amino]-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]piperidine-4-carboxamide (CID 162458234) is 2-[[1-(cyclobutanecarbonyl)azetidin-3-yl]amino]-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]piperidine-4-carboxamide.
What is the SMILES notation for 2-[[1-(cyclobutanecarbonyl)azetidin-3-yl]amino]-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]piperidine-4-carboxamide?
The canonical SMILES for 2-[[1-(cyclobutanecarbonyl)azetidin-3-yl]amino]-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]piperidine-4-carboxamide is O=C(NC[C@H](O)CN1CCC2CC(OCC3CNCO3)CCC2C1)C1CCNC(NC2CN(C(=O)C3CCC3)C2)C1.
What is the InChIKey of 2-[[1-(cyclobutanecarbonyl)azetidin-3-yl]amino]-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]piperidine-4-carboxamide?
The InChIKey is AZWSGXFJCFOHOE-BJRXCBNUSA-N. The full InChI is InChI=1S/C30H52N6O5/c37-25(17-35-9-7-21-10-26(5-4-23(21)14-35)40-18-27-13-31-19-41-27)12-33-29(38)22-6-8-32-28(11-22)34-24-15-36(16-24)30(39)20-2-1-3-20/h20-28,31-32,34,37H,1-19H2,(H,33,38)/t21?,22?,23?,25-,26?,27?,28?/m0/s1.
What are the key properties of 2-[[1-(cyclobutanecarbonyl)azetidin-3-yl]amino]-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]piperidine-4-carboxamide?
2-[[1-(cyclobutanecarbonyl)azetidin-3-yl]amino]-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]piperidine-4-carboxamide has a molecular weight of 576.78 g/mol, XLogP of -0.16, 11 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(cyclobutanecarbonyl)azetidin-3-yl]amino]-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]piperidine-4-carboxamide is sourced from PubChem (CID 162458234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).