4-[(1R,13S)-4,13-dihydroxy-1-methyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]-N,N-dimethyl-2,2-diphenylbutanamide

C31H36N2O3 — CID 90123095

IUPAC4-[(1R,13S)-4,13-dihydroxy-1-methyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]-N,N-dimethyl-2,2-diphenylbutanamide
SMILESCN(C)C(=O)C(CCN1CC[C@]2(C)c3cc(O)ccc3CC1[C@H]2O)(c1ccccc1)c1ccccc1
InChIInChI=1S/C31H36N2O3/c1-30-16-18-33(27(28(30)35)20-22-14-15-25(34)21-26(22)30)19-17-31(29(36)32(2)3,23-10-6-4-7-11-23)24-12-8-5-9-13-24/h4-15,21,27-28,34-35H,16-20H2,1-3H3/t27?,28-,30-/m1/s1
InChIKeyRGAWFZIWSXDSHP-DNBLXOHRSA-N
MW484.64 g/mol
LogP4.11
Rot. Bonds6

About 4-[(1R,13S)-4,13-dihydroxy-1-methyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]-N,N-dimethyl-2,2-diphenylbutanamide

4-[(1R,13S)-4,13-dihydroxy-1-methyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]-N,N-dimethyl-2,2-diphenylbutanamide (PubChem CID 90123095) has the molecular formula C31H36N2O3 and a molecular weight of 484.64 g/mol. Its IUPAC name is 4-[(1R,13S)-4,13-dihydroxy-1-methyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]-N,N-dimethyl-2,2-diphenylbutanamide.

Molecular Properties

Compound Name4-[(1R,13S)-4,13-dihydroxy-1-methyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]-N,N-dimethyl-2,2-diphenylbutanamide
PubChem CID90123095
Molecular FormulaC31H36N2O3
Molecular Weight484.64 g/mol
Exact Mass484.27
IUPAC Name4-[(1R,13S)-4,13-dihydroxy-1-methyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]-N,N-dimethyl-2,2-diphenylbutanamide
SMILESCN(C)C(=O)C(CCN1CC[C@]2(C)c3cc(O)ccc3CC1[C@H]2O)(c1ccccc1)c1ccccc1
InChIInChI=1S/C31H36N2O3/c1-30-16-18-33(27(28(30)35)20-22-14-15-25(34)21-26(22)30)19-17-31(29(36)32(2)3,23-10-6-4-7-11-23)24-12-8-5-9-13-24/h4-15,21,27-28,34-35H,16-20H2,1-3H3/t27?,28-,30-/m1/s1
InChIKeyRGAWFZIWSXDSHP-DNBLXOHRSA-N
XLogP4.11
TPSA64.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.64
LogP ≤ 54.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 4-[(1R,13S)-4,13-dihydroxy-1-methyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]-N,N-dimethyl-2,2-diphenylbutanamide with MolForge

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Related Compounds

4-[4-hydroxy-13-[(4-methanimidoylphenyl)carbamoyl-methylamino]-1-methyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]-N,N-dimethyl-2,2-diphenylbutanamide
CID 123144976
(1R,13R)-1-methyl-10-(2-phenylethyl)-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4,13-diol
CID 90679077
acetic acid;1,13-dimethyl-10-(3-methylbut-2-enyl)-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol
CID 172863882
N,N-dimethyl-4-(2-methylpiperidin-1-yl)-2,2-diphenylbutanamide
CID 57291620
(1R)-1,13-dimethyl-10-(2-phenylethyl)-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol;hydrobromide
CID 6400545
1,13-dimethyl-10-(4-methylpent-3-enyl)-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol
CID 3058011
(1R,9R,13R)-10-benzyl-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol;hydrobromide
CID 56843320
(1S,9S)-10-benzyl-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol;hydrobromide
CID 91809066
(1S,9R)-1,13-dimethyl-10-(3-methylbut-2-enyl)-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol
CID 6328623
(1R,9R,13R)-1,13-dimethyl-10-[(1-methylcyclopropyl)methyl]-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol
CID 86580797
(1R,9S,13R)-1,13-dimethyl-10-propyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol;hydrochloride
CID 3048353
4-(4-hydroxy-4-phenylpiperidin-1-yl)-N,N-dimethyl-2,2-diphenylbutanamide
CID 91356446

Frequently Asked Questions

What is the IUPAC name of 4-[(1R,13S)-4,13-dihydroxy-1-methyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]-N,N-dimethyl-2,2-diphenylbutanamide?
The IUPAC name of 4-[(1R,13S)-4,13-dihydroxy-1-methyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]-N,N-dimethyl-2,2-diphenylbutanamide (CID 90123095) is 4-[(1R,13S)-4,13-dihydroxy-1-methyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]-N,N-dimethyl-2,2-diphenylbutanamide.
What is the SMILES notation for 4-[(1R,13S)-4,13-dihydroxy-1-methyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]-N,N-dimethyl-2,2-diphenylbutanamide?
The canonical SMILES for 4-[(1R,13S)-4,13-dihydroxy-1-methyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]-N,N-dimethyl-2,2-diphenylbutanamide is CN(C)C(=O)C(CCN1CC[C@]2(C)c3cc(O)ccc3CC1[C@H]2O)(c1ccccc1)c1ccccc1.
What is the InChIKey of 4-[(1R,13S)-4,13-dihydroxy-1-methyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]-N,N-dimethyl-2,2-diphenylbutanamide?
The InChIKey is RGAWFZIWSXDSHP-DNBLXOHRSA-N. The full InChI is InChI=1S/C31H36N2O3/c1-30-16-18-33(27(28(30)35)20-22-14-15-25(34)21-26(22)30)19-17-31(29(36)32(2)3,23-10-6-4-7-11-23)24-12-8-5-9-13-24/h4-15,21,27-28,34-35H,16-20H2,1-3H3/t27?,28-,30-/m1/s1.
What are the key properties of 4-[(1R,13S)-4,13-dihydroxy-1-methyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]-N,N-dimethyl-2,2-diphenylbutanamide?
4-[(1R,13S)-4,13-dihydroxy-1-methyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]-N,N-dimethyl-2,2-diphenylbutanamide has a molecular weight of 484.64 g/mol, XLogP of 4.11, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1R,13S)-4,13-dihydroxy-1-methyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]-N,N-dimethyl-2,2-diphenylbutanamide is sourced from PubChem (CID 90123095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).