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

C28H50ClN7O6 — CID 162458616

IUPACN-[(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
SMILESO=C(NC[C@H](O)CN1CCC2C(CCC(OCC3CNCO3)C2Cl)C1)C1CC(NC2COC2)NC(N2CCOCC2)N1
InChIInChI=1S/C28H50ClN7O6/c29-26-22-3-4-35(12-18(22)1-2-24(26)41-16-21-11-30-17-42-21)13-20(37)10-31-27(38)23-9-25(32-19-14-40-15-19)34-28(33-23)36-5-7-39-8-6-36/h18-26,28,30,32-34,37H,1-17H2,(H,31,38)/t18?,20-,21?,22?,23?,24?,25?,26?,28?/m0/s1
InChIKeyBYWHYRZZZLTAAW-XIEHXSIWSA-N
MW616.20 g/mol
LogP-1.98
Rot. Bonds11

About 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

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 (PubChem CID 162458616) has the molecular formula C28H50ClN7O6 and a molecular weight of 616.20 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[(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
PubChem CID162458616
Molecular FormulaC28H50ClN7O6
Molecular Weight616.20 g/mol
Exact Mass615.35
IUPAC NameN-[(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
SMILESO=C(NC[C@H](O)CN1CCC2C(CCC(OCC3CNCO3)C2Cl)C1)C1CC(NC2COC2)NC(N2CCOCC2)N1
InChIInChI=1S/C28H50ClN7O6/c29-26-22-3-4-35(12-18(22)1-2-24(26)41-16-21-11-30-17-42-21)13-20(37)10-31-27(38)23-9-25(32-19-14-40-15-19)34-28(33-23)36-5-7-39-8-6-36/h18-26,28,30,32-34,37H,1-17H2,(H,31,38)/t18?,20-,21?,22?,23?,24?,25?,26?,28?/m0/s1
InChIKeyBYWHYRZZZLTAAW-XIEHXSIWSA-N
XLogP-1.98
TPSA140.85 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500616.20
LogP ≤ 5-1.98
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 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 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-(4-methylpiperazin-1-yl)-6-(oxetan-3-ylamino)-1,3-diazinane-4-carboxamide
CID 162458155
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-[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-(oxetan-3-ylamino)-2-piperidin-1-yl-1,3-diazinane-4-carboxamide
CID 162458253
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-[(3-fluorocyclopentyl)amino]piperidine-4-carboxamide
CID 167367643
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
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
6-[(1-acetylazetidin-3-yl)amino]-N-[2-hydroxy-3-[2-[(4-methyl-1,3-oxazolidin-5-yl)methoxy]-2,3,4,4a,5,7,8,8a-octahydro-1H-1,6-naphthyridin-6-yl]propyl]-2-piperidin-1-yl-1,3-diazinane-4-carboxamide
CID 162458329
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-[[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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C(NC[C@H](O)CN1CCC2C(CCC(OCC3CNCO3)C2Cl)C1)C1CC(NC2COC2)NC(N2CCOCC2)N1.
What is the InChIKey of 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?
The InChIKey is BYWHYRZZZLTAAW-XIEHXSIWSA-N. The full InChI is InChI=1S/C28H50ClN7O6/c29-26-22-3-4-35(12-18(22)1-2-24(26)41-16-21-11-30-17-42-21)13-20(37)10-31-27(38)23-9-25(32-19-14-40-15-19)34-28(33-23)36-5-7-39-8-6-36/h18-26,28,30,32-34,37H,1-17H2,(H,31,38)/t18?,20-,21?,22?,23?,24?,25?,26?,28?/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 616.20 g/mol, XLogP of -1.98, 11 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 162458616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).