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

C37H48N2O6 — CID 88502004

IUPAC1-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
SMILESC.CC(Cc1ccc(OCc2ccccc2)cc1)(NC(=O)OC12CCCC(CCC1)C2)C(=O)NC(CO)C(O)c1ccccc1
InChIInChI=1S/C36H44N2O6.CH4/c1-35(33(41)37-31(24-39)32(40)29-14-6-3-7-15-29,38-34(42)44-36-20-8-12-26(23-36)13-9-21-36)22-27-16-18-30(19-17-27)43-25-28-10-4-2-5-11-28;/h2-7,10-11,14-19,26,31-32,39-40H,8-9,12-13,20-25H2,1H3,(H,37,41)(H,38,42);1H4
InChIKeyFMHQINNIMSCANZ-UHFFFAOYSA-N
MW616.80 g/mol
LogP6.25
Rot. Bonds12

About 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

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 (PubChem CID 88502004) has the molecular formula C37H48N2O6 and a molecular weight of 616.80 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-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
PubChem CID88502004
Molecular FormulaC37H48N2O6
Molecular Weight616.80 g/mol
Exact Mass616.35
IUPAC Name1-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
SMILESC.CC(Cc1ccc(OCc2ccccc2)cc1)(NC(=O)OC12CCCC(CCC1)C2)C(=O)NC(CO)C(O)c1ccccc1
InChIInChI=1S/C36H44N2O6.CH4/c1-35(33(41)37-31(24-39)32(40)29-14-6-3-7-15-29,38-34(42)44-36-20-8-12-26(23-36)13-9-21-36)22-27-16-18-30(19-17-27)43-25-28-10-4-2-5-11-28;/h2-7,10-11,14-19,26,31-32,39-40H,8-9,12-13,20-25H2,1H3,(H,37,41)(H,38,42);1H4
InChIKeyFMHQINNIMSCANZ-UHFFFAOYSA-N
XLogP6.25
TPSA117.12 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.80
LogP ≤ 56.25
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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
2-(1-adamantyloxycarbonylamino)-2-methyl-3-(4-phenylmethoxyphenyl)propanoic acid
CID 54537628
[1-[(1,3-dihydroxy-1-phenylpropan-2-yl)amino]-3-(4-hydroxyphenyl)-2-methyl-1-oxopropan-2-yl]carbamic acid
CID 18386813
N,N'-bis[(1S)-2-hydroxy-1-phenylethyl]-2-methyl-2-[(4-phenylmethoxyphenyl)methyl]propanediamide
CID 10554747
tert-butyl N-[(2R)-3,4-dihydroxy-1-(4-phenylmethoxyphenyl)butan-2-yl]carbamate
CID 51357391
benzyl N-[(2S)-1-[[(1S,2S)-1,3-dihydroxy-1-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]carbamate
CID 15514013
benzyl N-[(2R)-1-(tert-butylamino)-2-methyl-1-oxo-3-phenylpropan-2-yl]carbamate
CID 11152854
(3R)-3-hydroxy-2,2-dimethyl-3-(4-phenylmethoxyphenyl)propanoic acid
CID 96839766
methyl 3-hydroxy-2-methoxy-3-(4-phenylmethoxyphenyl)propanoate
CID 18443703
2-hydroxy-2-methyl-3-(4-phenylmethoxyphenyl)propanoic acid
CID 67301593
3-[[1-carboxy-2-(4-phenylmethoxyphenyl)ethyl]carbamoyl]-2,2,3-trimethylcyclohexane-1-carboxylic acid
CID 22898781
tert-butyl N-[(2S,3S)-3-hydroxy-4-[[(3R)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl]amino]-1-(4-phenylmethoxyphenyl)butan-2-yl]carbamate
CID 57067699

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C.CC(Cc1ccc(OCc2ccccc2)cc1)(NC(=O)OC12CCCC(CCC1)C2)C(=O)NC(CO)C(O)c1ccccc1.
What is the InChIKey of 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?
The InChIKey is FMHQINNIMSCANZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H44N2O6.CH4/c1-35(33(41)37-31(24-39)32(40)29-14-6-3-7-15-29,38-34(42)44-36-20-8-12-26(23-36)13-9-21-36)22-27-16-18-30(19-17-27)43-25-28-10-4-2-5-11-28;/h2-7,10-11,14-19,26,31-32,39-40H,8-9,12-13,20-25H2,1H3,(H,37,41)(H,38,42);1H4.
What are the key properties of 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?
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 has a molecular weight of 616.80 g/mol, XLogP of 6.25, 12 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 88502004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).