2-bicyclo[3.3.1]nonanyl N-[1-[(1,3-dihydroxy-1-phenylpropan-2-yl)amino]-3-(4-methoxyphenyl)-2-methyl-1-oxopropan-2-yl]carbamate;methane

C31H44N2O6 — CID 88501765

IUPAC2-bicyclo[3.3.1]nonanyl N-[1-[(1,3-dihydroxy-1-phenylpropan-2-yl)amino]-3-(4-methoxyphenyl)-2-methyl-1-oxopropan-2-yl]carbamate;methane
SMILESC.COc1ccc(CC(C)(NC(=O)OC2CCC3CCCC2C3)C(=O)NC(CO)C(O)c2ccccc2)cc1
InChIInChI=1S/C30H40N2O6.CH4/c1-30(18-21-11-14-24(37-2)15-12-21,28(35)31-25(19-33)27(34)22-8-4-3-5-9-22)32-29(36)38-26-16-13-20-7-6-10-23(26)17-20;/h3-5,8-9,11-12,14-15,20,23,25-27,33-34H,6-7,10,13,16-19H2,1-2H3,(H,31,35)(H,32,36);1H4
InChIKeyWIJUNEUNIJIFEO-UHFFFAOYSA-N
MW540.70 g/mol
LogP4.54
Rot. Bonds10

About 2-bicyclo[3.3.1]nonanyl N-[1-[(1,3-dihydroxy-1-phenylpropan-2-yl)amino]-3-(4-methoxyphenyl)-2-methyl-1-oxopropan-2-yl]carbamate;methane

2-bicyclo[3.3.1]nonanyl N-[1-[(1,3-dihydroxy-1-phenylpropan-2-yl)amino]-3-(4-methoxyphenyl)-2-methyl-1-oxopropan-2-yl]carbamate;methane (PubChem CID 88501765) has the molecular formula C31H44N2O6 and a molecular weight of 540.70 g/mol. Its IUPAC name is 2-bicyclo[3.3.1]nonanyl N-[1-[(1,3-dihydroxy-1-phenylpropan-2-yl)amino]-3-(4-methoxyphenyl)-2-methyl-1-oxopropan-2-yl]carbamate;methane.

Molecular Properties

Compound Name2-bicyclo[3.3.1]nonanyl N-[1-[(1,3-dihydroxy-1-phenylpropan-2-yl)amino]-3-(4-methoxyphenyl)-2-methyl-1-oxopropan-2-yl]carbamate;methane
PubChem CID88501765
Molecular FormulaC31H44N2O6
Molecular Weight540.70 g/mol
Exact Mass540.32
IUPAC Name2-bicyclo[3.3.1]nonanyl N-[1-[(1,3-dihydroxy-1-phenylpropan-2-yl)amino]-3-(4-methoxyphenyl)-2-methyl-1-oxopropan-2-yl]carbamate;methane
SMILESC.COc1ccc(CC(C)(NC(=O)OC2CCC3CCCC2C3)C(=O)NC(CO)C(O)c2ccccc2)cc1
InChIInChI=1S/C30H40N2O6.CH4/c1-30(18-21-11-14-24(37-2)15-12-21,28(35)31-25(19-33)27(34)22-8-4-3-5-9-22)32-29(36)38-26-16-13-20-7-6-10-23(26)17-20;/h3-5,8-9,11-12,14-15,20,23,25-27,33-34H,6-7,10,13,16-19H2,1-2H3,(H,31,35)(H,32,36);1H4
InChIKeyWIJUNEUNIJIFEO-UHFFFAOYSA-N
XLogP4.54
TPSA117.12 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.70
LogP ≤ 54.54
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze 2-bicyclo[3.3.1]nonanyl N-[1-[(1,3-dihydroxy-1-phenylpropan-2-yl)amino]-3-(4-methoxyphenyl)-2-methyl-1-oxopropan-2-yl]carbamate;methane with MolForge

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Related Compounds

1-bicyclo[3.3.1]nonanyl N-[1-[(1,3-dihydroxy-1-phenylpropan-2-yl)amino]-2-methyl-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]carbamate;methane
CID 88502004
2-bicyclo[3.3.1]nonanyl N-[1-[(1-hydroxy-3-phenylpropan-2-yl)amino]-2-methyl-3-naphthalen-1-yl-1-oxopropan-2-yl]carbamate
CID 88502270
2-bicyclo[3.3.1]nonanyl N-[3-(2-bromo-1-benzofuran-3-yl)-1-[(1-hydroxy-3-phenylpropan-2-yl)amino]-2-methyl-1-oxopropan-2-yl]carbamate;methane
CID 88502044
N-[1-(4-aminophenyl)-1,3-dihydroxypropan-2-yl]-2-(4-methoxyphenyl)acetamide
CID 54852716
N-[(1S,2S)-1,3-dihydroxy-1-(4-methoxyphenyl)propan-2-yl]acetamide
CID 129411973
N-[(1S,2R)-1,3-dihydroxy-1-(4-methoxyphenyl)propan-2-yl]acetamide
CID 129411974
N-[cyclopentyl(phenyl)methyl]-2-(4-methoxyphenyl)acetamide
CID 2964253
2-adamantyl N-[2-methyl-3-naphthalen-2-yl-1-oxo-1-(2-phenylethylamino)propan-2-yl]carbamate
CID 15200049
[(1R,2R)-2-methylcyclohexyl] N-[(2R)-1-[[(2R)-1-hydroxy-3-phenylpropan-2-yl]amino]-3-(1H-indol-3-yl)-2-methyl-1-oxopropan-2-yl]carbamate
CID 23900136
cis-(1R,3S)-N-[(1S,2S)-1,3-dihydroxy-1-phenylpropan-2-yl]-3-phenylcyclohexane-1-carboxamide
CID 159352897
3-(3-acetamidophenyl)-2-[[2-(4-methoxyphenyl)acetyl]amino]-2-methyl-N-[(1S)-1-phenylethyl]propanamide
CID 147635325
N,N'-bis[(1S)-2-hydroxy-1-phenylethyl]-2-methyl-2-[(4-phenylmethoxyphenyl)methyl]propanediamide
CID 10554747

Frequently Asked Questions

What is the IUPAC name of 2-bicyclo[3.3.1]nonanyl N-[1-[(1,3-dihydroxy-1-phenylpropan-2-yl)amino]-3-(4-methoxyphenyl)-2-methyl-1-oxopropan-2-yl]carbamate;methane?
The IUPAC name of 2-bicyclo[3.3.1]nonanyl N-[1-[(1,3-dihydroxy-1-phenylpropan-2-yl)amino]-3-(4-methoxyphenyl)-2-methyl-1-oxopropan-2-yl]carbamate;methane (CID 88501765) is 2-bicyclo[3.3.1]nonanyl N-[1-[(1,3-dihydroxy-1-phenylpropan-2-yl)amino]-3-(4-methoxyphenyl)-2-methyl-1-oxopropan-2-yl]carbamate;methane.
What is the SMILES notation for 2-bicyclo[3.3.1]nonanyl N-[1-[(1,3-dihydroxy-1-phenylpropan-2-yl)amino]-3-(4-methoxyphenyl)-2-methyl-1-oxopropan-2-yl]carbamate;methane?
The canonical SMILES for 2-bicyclo[3.3.1]nonanyl N-[1-[(1,3-dihydroxy-1-phenylpropan-2-yl)amino]-3-(4-methoxyphenyl)-2-methyl-1-oxopropan-2-yl]carbamate;methane is C.COc1ccc(CC(C)(NC(=O)OC2CCC3CCCC2C3)C(=O)NC(CO)C(O)c2ccccc2)cc1.
What is the InChIKey of 2-bicyclo[3.3.1]nonanyl N-[1-[(1,3-dihydroxy-1-phenylpropan-2-yl)amino]-3-(4-methoxyphenyl)-2-methyl-1-oxopropan-2-yl]carbamate;methane?
The InChIKey is WIJUNEUNIJIFEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H40N2O6.CH4/c1-30(18-21-11-14-24(37-2)15-12-21,28(35)31-25(19-33)27(34)22-8-4-3-5-9-22)32-29(36)38-26-16-13-20-7-6-10-23(26)17-20;/h3-5,8-9,11-12,14-15,20,23,25-27,33-34H,6-7,10,13,16-19H2,1-2H3,(H,31,35)(H,32,36);1H4.
What are the key properties of 2-bicyclo[3.3.1]nonanyl N-[1-[(1,3-dihydroxy-1-phenylpropan-2-yl)amino]-3-(4-methoxyphenyl)-2-methyl-1-oxopropan-2-yl]carbamate;methane?
2-bicyclo[3.3.1]nonanyl N-[1-[(1,3-dihydroxy-1-phenylpropan-2-yl)amino]-3-(4-methoxyphenyl)-2-methyl-1-oxopropan-2-yl]carbamate;methane has a molecular weight of 540.70 g/mol, XLogP of 4.54, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bicyclo[3.3.1]nonanyl N-[1-[(1,3-dihydroxy-1-phenylpropan-2-yl)amino]-3-(4-methoxyphenyl)-2-methyl-1-oxopropan-2-yl]carbamate;methane is sourced from PubChem (CID 88501765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).