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

C32H56ClN7O5 — CID 162458422

IUPAC2-(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
SMILESCC(=O)N1CCN(C2CC(C(=O)NC[C@H](O)CN3CCC4C(CCC(OCC5CNCO5)C4Cl)C3)CC(NC3CCC3)N2)CC1
InChIInChI=1S/C32H56ClN7O5/c1-21(41)39-9-11-40(12-10-39)30-14-23(13-29(37-30)36-24-3-2-4-24)32(43)35-15-25(42)18-38-8-7-27-22(17-38)5-6-28(31(27)33)44-19-26-16-34-20-45-26/h22-31,34,36-37,42H,2-20H2,1H3,(H,35,43)/t22?,23?,25-,26?,27?,28?,29?,30?,31?/m0/s1
InChIKeyXCJSAYUXRSSIMS-FLOBUQNXSA-N
MW654.30 g/mol
LogP0.09
Rot. Bonds11

About 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

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 (PubChem CID 162458422) has the molecular formula C32H56ClN7O5 and a molecular weight of 654.30 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-(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
PubChem CID162458422
Molecular FormulaC32H56ClN7O5
Molecular Weight654.30 g/mol
Exact Mass653.40
IUPAC Name2-(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
SMILESCC(=O)N1CCN(C2CC(C(=O)NC[C@H](O)CN3CCC4C(CCC(OCC5CNCO5)C4Cl)C3)CC(NC3CCC3)N2)CC1
InChIInChI=1S/C32H56ClN7O5/c1-21(41)39-9-11-40(12-10-39)30-14-23(13-29(37-30)36-24-3-2-4-24)32(43)35-15-25(42)18-38-8-7-27-22(17-38)5-6-28(31(27)33)44-19-26-16-34-20-45-26/h22-31,34,36-37,42H,2-20H2,1H3,(H,35,43)/t22?,23?,25-,26?,27?,28?,29?,30?,31?/m0/s1
InChIKeyXCJSAYUXRSSIMS-FLOBUQNXSA-N
XLogP0.09
TPSA130.67 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500654.30
LogP ≤ 50.09
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

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-(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
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-(4-methylpiperazin-1-yl)-6-(oxetan-3-ylamino)-1,3-diazinane-4-carboxamide
CID 162458155
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)-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-morpholin-4-yl-6-(oxetan-3-ylamino)-1,3-diazinane-4-carboxamide
CID 162458616
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
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-[(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
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
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-(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)-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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(=O)N1CCN(C2CC(C(=O)NC[C@H](O)CN3CCC4C(CCC(OCC5CNCO5)C4Cl)C3)CC(NC3CCC3)N2)CC1.
What is the InChIKey of 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?
The InChIKey is XCJSAYUXRSSIMS-FLOBUQNXSA-N. The full InChI is InChI=1S/C32H56ClN7O5/c1-21(41)39-9-11-40(12-10-39)30-14-23(13-29(37-30)36-24-3-2-4-24)32(43)35-15-25(42)18-38-8-7-27-22(17-38)5-6-28(31(27)33)44-19-26-16-34-20-45-26/h22-31,34,36-37,42H,2-20H2,1H3,(H,35,43)/t22?,23?,25-,26?,27?,28?,29?,30?,31?/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 654.30 g/mol, XLogP of 0.09, 11 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 162458422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).