(3R,4R)-4-(dibenzylamino)-3-hydroxy-1-[(1R,2R,4R)-2-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-5-phenylpentan-1-one

C35H43NO3 — CID 11800246

IUPAC(3R,4R)-4-(dibenzylamino)-3-hydroxy-1-[(1R,2R,4R)-2-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-5-phenylpentan-1-one
SMILESCC1(C)[C@@H]2CC[C@@]1(C)[C@@](O)(C(=O)C[C@@H](O)[C@@H](Cc1ccccc1)N(Cc1ccccc1)Cc1ccccc1)C2
InChIInChI=1S/C35H43NO3/c1-33(2)29-19-20-34(33,3)35(39,23-29)32(38)22-31(37)30(21-26-13-7-4-8-14-26)36(24-27-15-9-5-10-16-27)25-28-17-11-6-12-18-28/h4-18,29-31,37,39H,19-25H2,1-3H3/t29-,30-,31-,34-,35+/m1/s1
InChIKeyPISWBDXDEPSWSU-GBAKICNYSA-N
MW525.73 g/mol
LogP6.20
Rot. Bonds11

About (3R,4R)-4-(dibenzylamino)-3-hydroxy-1-[(1R,2R,4R)-2-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-5-phenylpentan-1-one

(3R,4R)-4-(dibenzylamino)-3-hydroxy-1-[(1R,2R,4R)-2-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-5-phenylpentan-1-one (PubChem CID 11800246) has the molecular formula C35H43NO3 and a molecular weight of 525.73 g/mol. Its IUPAC name is (3R,4R)-4-(dibenzylamino)-3-hydroxy-1-[(1R,2R,4R)-2-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-5-phenylpentan-1-one.

Molecular Properties

Compound Name(3R,4R)-4-(dibenzylamino)-3-hydroxy-1-[(1R,2R,4R)-2-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-5-phenylpentan-1-one
PubChem CID11800246
Molecular FormulaC35H43NO3
Molecular Weight525.73 g/mol
Exact Mass525.32
IUPAC Name(3R,4R)-4-(dibenzylamino)-3-hydroxy-1-[(1R,2R,4R)-2-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-5-phenylpentan-1-one
SMILESCC1(C)[C@@H]2CC[C@@]1(C)[C@@](O)(C(=O)C[C@@H](O)[C@@H](Cc1ccccc1)N(Cc1ccccc1)Cc1ccccc1)C2
InChIInChI=1S/C35H43NO3/c1-33(2)29-19-20-34(33,3)35(39,23-29)32(38)22-31(37)30(21-26-13-7-4-8-14-26)36(24-27-15-9-5-10-16-27)25-28-17-11-6-12-18-28/h4-18,29-31,37,39H,19-25H2,1-3H3/t29-,30-,31-,34-,35+/m1/s1
InChIKeyPISWBDXDEPSWSU-GBAKICNYSA-N
XLogP6.20
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.73
LogP ≤ 56.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (3R,4R)-4-(dibenzylamino)-3-hydroxy-1-[(1R,2R,4R)-2-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-5-phenylpentan-1-one with MolForge

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Launch Full Analysis

Related Compounds

(2S)-N-[(2S,3R)-3-hydroxy-5-[(1R,2R,4R)-2-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-5-oxo-1-phenylpentan-2-yl]-N,3-dimethyl-2-phenylmethoxybutanamide
CID 11295801
(3S,4S)-1-[(1R,2R,4R)-2-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-4-nitro-3-phenylpentan-1-one
CID 102418204
ethyl (3S,4S)-4-(dibenzylamino)-3-hydroxy-5-phenylpentanoate
CID 14463509
(2R,3R)-2-(dibenzylamino)-1-phenylpentan-3-ol
CID 58894379
(3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-1-[(1R,2R,4R)-2-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]pentan-1-one
CID 10620074
ethyl (3R,4R)-4-(dibenzylamino)-3-hydroxy-5-(4-methoxyphenyl)pentanoate
CID 11213030
[3-(dibenzylamino)-2-hydroxy-4-phenylbutyl] acetate
CID 53395265
(2R,3S)-3-(dibenzylamino)-4-phenylbutane-1,2-diol
CID 11142964
(2R,3S)-3-(dibenzylamino)-1-dimethoxyphosphoryl-4-phenylbutan-2-ol
CID 11190239
benzyl N-[(3S,4R)-4-hydroxy-2-methyl-6-oxo-6-[(1R,2R,4R)-1,7,7-trimethyl-2-trimethylsilyloxy-2-bicyclo[2.2.1]heptanyl]hexan-3-yl]-N-methylcarbamate
CID 11352869
(3S,4S)-3-(dibenzylamino)-4-hydroxyhexanoic acid
CID 11759226
(5S)-5-amino-2-(dibenzylamino)-1,6-diphenylhexan-3-ol
CID 70292967

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-4-(dibenzylamino)-3-hydroxy-1-[(1R,2R,4R)-2-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-5-phenylpentan-1-one?
The IUPAC name of (3R,4R)-4-(dibenzylamino)-3-hydroxy-1-[(1R,2R,4R)-2-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-5-phenylpentan-1-one (CID 11800246) is (3R,4R)-4-(dibenzylamino)-3-hydroxy-1-[(1R,2R,4R)-2-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-5-phenylpentan-1-one.
What is the SMILES notation for (3R,4R)-4-(dibenzylamino)-3-hydroxy-1-[(1R,2R,4R)-2-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-5-phenylpentan-1-one?
The canonical SMILES for (3R,4R)-4-(dibenzylamino)-3-hydroxy-1-[(1R,2R,4R)-2-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-5-phenylpentan-1-one is CC1(C)[C@@H]2CC[C@@]1(C)[C@@](O)(C(=O)C[C@@H](O)[C@@H](Cc1ccccc1)N(Cc1ccccc1)Cc1ccccc1)C2.
What is the InChIKey of (3R,4R)-4-(dibenzylamino)-3-hydroxy-1-[(1R,2R,4R)-2-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-5-phenylpentan-1-one?
The InChIKey is PISWBDXDEPSWSU-GBAKICNYSA-N. The full InChI is InChI=1S/C35H43NO3/c1-33(2)29-19-20-34(33,3)35(39,23-29)32(38)22-31(37)30(21-26-13-7-4-8-14-26)36(24-27-15-9-5-10-16-27)25-28-17-11-6-12-18-28/h4-18,29-31,37,39H,19-25H2,1-3H3/t29-,30-,31-,34-,35+/m1/s1.
What are the key properties of (3R,4R)-4-(dibenzylamino)-3-hydroxy-1-[(1R,2R,4R)-2-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-5-phenylpentan-1-one?
(3R,4R)-4-(dibenzylamino)-3-hydroxy-1-[(1R,2R,4R)-2-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-5-phenylpentan-1-one has a molecular weight of 525.73 g/mol, XLogP of 6.20, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-4-(dibenzylamino)-3-hydroxy-1-[(1R,2R,4R)-2-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-5-phenylpentan-1-one is sourced from PubChem (CID 11800246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).