N-[(2S)-3-[6-[[(4S)-3-cyclopentylimidazolidin-4-yl]methoxy]-5-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-hydroxypropyl]-3-(oxetan-3-ylamino)benzamide

C32H51N5O4 — CID 167203272

IUPACN-[(2S)-3-[6-[[(4S)-3-cyclopentylimidazolidin-4-yl]methoxy]-5-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-hydroxypropyl]-3-(oxetan-3-ylamino)benzamide
SMILESCC1C(OC[C@@H]2CNCN2C2CCCC2)CCC2CN(C[C@@H](O)CNC(=O)c3cccc(NC4COC4)c3)CCC21
InChIInChI=1S/C32H51N5O4/c1-22-30-11-12-36(17-29(38)15-34-32(39)23-5-4-6-25(13-23)35-26-18-40-19-26)16-24(30)9-10-31(22)41-20-28-14-33-21-37(28)27-7-2-3-8-27/h4-6,13,22,24,26-31,33,35,38H,2-3,7-12,14-21H2,1H3,(H,34,39)/t22?,24?,28-,29-,30?,31?/m0/s1
InChIKeyBTWIQFACCPUMMI-OHQZCHBASA-N
MW569.79 g/mol
LogP2.52
Rot. Bonds11

About N-[(2S)-3-[6-[[(4S)-3-cyclopentylimidazolidin-4-yl]methoxy]-5-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-hydroxypropyl]-3-(oxetan-3-ylamino)benzamide

N-[(2S)-3-[6-[[(4S)-3-cyclopentylimidazolidin-4-yl]methoxy]-5-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-hydroxypropyl]-3-(oxetan-3-ylamino)benzamide (PubChem CID 167203272) has the molecular formula C32H51N5O4 and a molecular weight of 569.79 g/mol. Its IUPAC name is N-[(2S)-3-[6-[[(4S)-3-cyclopentylimidazolidin-4-yl]methoxy]-5-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-hydroxypropyl]-3-(oxetan-3-ylamino)benzamide.

Molecular Properties

Compound NameN-[(2S)-3-[6-[[(4S)-3-cyclopentylimidazolidin-4-yl]methoxy]-5-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-hydroxypropyl]-3-(oxetan-3-ylamino)benzamide
PubChem CID167203272
Molecular FormulaC32H51N5O4
Molecular Weight569.79 g/mol
Exact Mass569.39
IUPAC NameN-[(2S)-3-[6-[[(4S)-3-cyclopentylimidazolidin-4-yl]methoxy]-5-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-hydroxypropyl]-3-(oxetan-3-ylamino)benzamide
SMILESCC1C(OC[C@@H]2CNCN2C2CCCC2)CCC2CN(C[C@@H](O)CNC(=O)c3cccc(NC4COC4)c3)CCC21
InChIInChI=1S/C32H51N5O4/c1-22-30-11-12-36(17-29(38)15-34-32(39)23-5-4-6-25(13-23)35-26-18-40-19-26)16-24(30)9-10-31(22)41-20-28-14-33-21-37(28)27-7-2-3-8-27/h4-6,13,22,24,26-31,33,35,38H,2-3,7-12,14-21H2,1H3,(H,34,39)/t22?,24?,28-,29-,30?,31?/m0/s1
InChIKeyBTWIQFACCPUMMI-OHQZCHBASA-N
XLogP2.52
TPSA98.33 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500569.79
LogP ≤ 52.52
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze N-[(2S)-3-[6-[[(4S)-3-cyclopentylimidazolidin-4-yl]methoxy]-5-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-hydroxypropyl]-3-(oxetan-3-ylamino)benzamide with MolForge

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Related Compounds

N-[(2R)-2-hydroxy-3-(1,3,4,5-tetrahydroisoindol-2-yl)propyl]-3-(oxan-4-ylamino)benzamide
CID 139437878
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[(2-methyloxan-4-yl)amino]benzamide
CID 123868963
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-[2-hydroxy-3-[5-methyl-6-[(4-methyl-1,3-oxazol-5-yl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]propyl]-3-(oxetan-3-ylamino)benzamide
CID 166672304
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-[2-hydroxy-3-(4-methylpiperidin-1-yl)propyl]-3-propoxybenzamide
CID 111112837
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-(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
N-[2-hydroxy-3-(4-methylpiperidin-1-yl)propyl]-3-nitrobenzamide
CID 111112812
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
3-(cyclobutylamino)-N-[2-hydroxy-3-[5-methyl-6-(1,3-oxazol-5-ylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]propyl]benzamide
CID 166672355
3-(cyclopropanecarbonylamino)-N-(2-methylpropyl)benzamide
CID 40603945

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-3-[6-[[(4S)-3-cyclopentylimidazolidin-4-yl]methoxy]-5-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-hydroxypropyl]-3-(oxetan-3-ylamino)benzamide?
The IUPAC name of N-[(2S)-3-[6-[[(4S)-3-cyclopentylimidazolidin-4-yl]methoxy]-5-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-hydroxypropyl]-3-(oxetan-3-ylamino)benzamide (CID 167203272) is N-[(2S)-3-[6-[[(4S)-3-cyclopentylimidazolidin-4-yl]methoxy]-5-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-hydroxypropyl]-3-(oxetan-3-ylamino)benzamide.
What is the SMILES notation for N-[(2S)-3-[6-[[(4S)-3-cyclopentylimidazolidin-4-yl]methoxy]-5-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-hydroxypropyl]-3-(oxetan-3-ylamino)benzamide?
The canonical SMILES for N-[(2S)-3-[6-[[(4S)-3-cyclopentylimidazolidin-4-yl]methoxy]-5-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-hydroxypropyl]-3-(oxetan-3-ylamino)benzamide is CC1C(OC[C@@H]2CNCN2C2CCCC2)CCC2CN(C[C@@H](O)CNC(=O)c3cccc(NC4COC4)c3)CCC21.
What is the InChIKey of N-[(2S)-3-[6-[[(4S)-3-cyclopentylimidazolidin-4-yl]methoxy]-5-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-hydroxypropyl]-3-(oxetan-3-ylamino)benzamide?
The InChIKey is BTWIQFACCPUMMI-OHQZCHBASA-N. The full InChI is InChI=1S/C32H51N5O4/c1-22-30-11-12-36(17-29(38)15-34-32(39)23-5-4-6-25(13-23)35-26-18-40-19-26)16-24(30)9-10-31(22)41-20-28-14-33-21-37(28)27-7-2-3-8-27/h4-6,13,22,24,26-31,33,35,38H,2-3,7-12,14-21H2,1H3,(H,34,39)/t22?,24?,28-,29-,30?,31?/m0/s1.
What are the key properties of N-[(2S)-3-[6-[[(4S)-3-cyclopentylimidazolidin-4-yl]methoxy]-5-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-hydroxypropyl]-3-(oxetan-3-ylamino)benzamide?
N-[(2S)-3-[6-[[(4S)-3-cyclopentylimidazolidin-4-yl]methoxy]-5-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-hydroxypropyl]-3-(oxetan-3-ylamino)benzamide has a molecular weight of 569.79 g/mol, XLogP of 2.52, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-3-[6-[[(4S)-3-cyclopentylimidazolidin-4-yl]methoxy]-5-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-hydroxypropyl]-3-(oxetan-3-ylamino)benzamide is sourced from PubChem (CID 167203272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).