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

C27H48N4O5 — CID 162458484

IUPACN-[(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
SMILESCC1NCOC1COC1CCC2CN(C[C@@H](O)CNC(=O)C3CCCC(NC4COC4)C3)CCC2C1
InChIInChI=1S/C27H48N4O5/c1-18-26(36-17-29-18)16-35-25-6-5-21-12-31(8-7-19(21)10-25)13-24(32)11-28-27(33)20-3-2-4-22(9-20)30-23-14-34-15-23/h18-26,29-30,32H,2-17H2,1H3,(H,28,33)/t18?,19?,20?,21?,22?,24-,25?,26?/m0/s1
InChIKeyGVIPEDPTQFMBQA-IREKUCKPSA-N
MW508.70 g/mol
LogP0.85
Rot. Bonds10

About 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

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 (PubChem CID 162458484) has the molecular formula C27H48N4O5 and a molecular weight of 508.70 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[(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
PubChem CID162458484
Molecular FormulaC27H48N4O5
Molecular Weight508.70 g/mol
Exact Mass508.36
IUPAC NameN-[(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
SMILESCC1NCOC1COC1CCC2CN(C[C@@H](O)CNC(=O)C3CCCC(NC4COC4)C3)CCC2C1
InChIInChI=1S/C27H48N4O5/c1-18-26(36-17-29-18)16-35-25-6-5-21-12-31(8-7-19(21)10-25)13-24(32)11-28-27(33)20-3-2-4-22(9-20)30-23-14-34-15-23/h18-26,29-30,32H,2-17H2,1H3,(H,28,33)/t18?,19?,20?,21?,22?,24-,25?,26?/m0/s1
InChIKeyGVIPEDPTQFMBQA-IREKUCKPSA-N
XLogP0.85
TPSA104.32 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.70
LogP ≤ 50.85
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Launch Full Analysis

Related Compounds

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
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
2-(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]-6-[2-methoxyethyl(methyl)amino]piperidine-4-carboxamide
CID 167367653
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-(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
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
2-(4-bromocyclohexanecarbonyl)-N-[(2S)-3-[7-fluoro-6-[(4-methyl-1,3-oxazolidin-5-yl)methoxy]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-hydroxypropyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-6-carboxamide
CID 162458277
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
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-[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
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1NCOC1COC1CCC2CN(C[C@@H](O)CNC(=O)C3CCCC(NC4COC4)C3)CCC2C1.
What is the InChIKey of 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?
The InChIKey is GVIPEDPTQFMBQA-IREKUCKPSA-N. The full InChI is InChI=1S/C27H48N4O5/c1-18-26(36-17-29-18)16-35-25-6-5-21-12-31(8-7-19(21)10-25)13-24(32)11-28-27(33)20-3-2-4-22(9-20)30-23-14-34-15-23/h18-26,29-30,32H,2-17H2,1H3,(H,28,33)/t18?,19?,20?,21?,22?,24-,25?,26?/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 508.70 g/mol, XLogP of 0.85, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 162458484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).