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

C29H52N6O5 — CID 162458552

IUPAC2-[(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
SMILESCC(=O)N1CCC(NC2CC(C(=O)NC[C@H](O)CN3CCC4CC(OCC5CNCO5)CCC4C3)CCN2)CC1
InChIInChI=1S/C29H52N6O5/c1-20(36)35-10-6-24(7-11-35)33-28-13-22(4-8-31-28)29(38)32-14-25(37)17-34-9-5-21-12-26(3-2-23(21)16-34)39-18-27-15-30-19-40-27/h21-28,30-31,33,37H,2-19H2,1H3,(H,32,38)/t21?,22?,23?,25-,26?,27?,28?/m0/s1
InChIKeyGOYYSOZJSRYEIU-BJRXCBNUSA-N
MW564.77 g/mol
LogP-0.16
Rot. Bonds10

About 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

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 (PubChem CID 162458552) has the molecular formula C29H52N6O5 and a molecular weight of 564.77 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[(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
PubChem CID162458552
Molecular FormulaC29H52N6O5
Molecular Weight564.77 g/mol
Exact Mass564.40
IUPAC Name2-[(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
SMILESCC(=O)N1CCC(NC2CC(C(=O)NC[C@H](O)CN3CCC4CC(OCC5CNCO5)CCC4C3)CCN2)CC1
InChIInChI=1S/C29H52N6O5/c1-20(36)35-10-6-24(7-11-35)33-28-13-22(4-8-31-28)29(38)32-14-25(37)17-34-9-5-21-12-26(3-2-23(21)16-34)39-18-27-15-30-19-40-27/h21-28,30-31,33,37H,2-19H2,1H3,(H,32,38)/t21?,22?,23?,25-,26?,27?,28?/m0/s1
InChIKeyGOYYSOZJSRYEIU-BJRXCBNUSA-N
XLogP-0.16
TPSA127.43 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.77
LogP ≤ 5-0.16
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Analyze 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 with MolForge

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Launch Full Analysis

Related Compounds

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
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
3-[(1-acetylpiperidin-4-yl)amino]-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]-5-piperidin-1-ylcyclohexane-1-carboxamide
CID 162458263
6-[(1-acetylpiperidin-4-yl)amino]-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]-2-piperidin-1-yl-1,3-diazinane-4-carboxamide
CID 162458221
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)-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-(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-(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
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
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(=O)N1CCC(NC2CC(C(=O)NC[C@H](O)CN3CCC4CC(OCC5CNCO5)CCC4C3)CCN2)CC1.
What is the InChIKey of 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?
The InChIKey is GOYYSOZJSRYEIU-BJRXCBNUSA-N. The full InChI is InChI=1S/C29H52N6O5/c1-20(36)35-10-6-24(7-11-35)33-28-13-22(4-8-31-28)29(38)32-14-25(37)17-34-9-5-21-12-26(3-2-23(21)16-34)39-18-27-15-30-19-40-27/h21-28,30-31,33,37H,2-19H2,1H3,(H,32,38)/t21?,22?,23?,25-,26?,27?,28?/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 564.77 g/mol, XLogP of -0.16, 10 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 162458552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).