(1R,3S,4R)-1,7,7-trimethyl-3-[[[(1S,2S,4R)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanyl]methylamino]methyl]bicyclo[2.2.1]heptan-2-one

C22H35NO2 — CID 98102336

IUPAC(1R,3S,4R)-1,7,7-trimethyl-3-[[[(1S,2S,4R)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanyl]methylamino]methyl]bicyclo[2.2.1]heptan-2-one
SMILESCC1(C)[C@@H]2CC[C@@]1(C)C(=O)[C@@H]2CNC[C@H]1C(=O)[C@]2(C)CC[C@@H]1C2(C)C
InChIInChI=1S/C22H35NO2/c1-19(2)15-7-9-21(19,5)17(24)13(15)11-23-12-14-16-8-10-22(6,18(14)25)20(16,3)4/h13-16,23H,7-12H2,1-6H3/t13-,14-,15-,16+,21+,22+/m1/s1
InChIKeyYKPIHBHYYSBFOG-FVZVSQOCSA-N
MW345.53 g/mol
LogP3.86
Rot. Bonds4

About (1R,3S,4R)-1,7,7-trimethyl-3-[[[(1S,2S,4R)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanyl]methylamino]methyl]bicyclo[2.2.1]heptan-2-one

(1R,3S,4R)-1,7,7-trimethyl-3-[[[(1S,2S,4R)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanyl]methylamino]methyl]bicyclo[2.2.1]heptan-2-one (PubChem CID 98102336) has the molecular formula C22H35NO2 and a molecular weight of 345.53 g/mol. Its IUPAC name is (1R,3S,4R)-1,7,7-trimethyl-3-[[[(1S,2S,4R)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanyl]methylamino]methyl]bicyclo[2.2.1]heptan-2-one.

Molecular Properties

Compound Name(1R,3S,4R)-1,7,7-trimethyl-3-[[[(1S,2S,4R)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanyl]methylamino]methyl]bicyclo[2.2.1]heptan-2-one
PubChem CID98102336
Molecular FormulaC22H35NO2
Molecular Weight345.53 g/mol
Exact Mass345.27
IUPAC Name(1R,3S,4R)-1,7,7-trimethyl-3-[[[(1S,2S,4R)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanyl]methylamino]methyl]bicyclo[2.2.1]heptan-2-one
SMILESCC1(C)[C@@H]2CC[C@@]1(C)C(=O)[C@@H]2CNC[C@H]1C(=O)[C@]2(C)CC[C@@H]1C2(C)C
InChIInChI=1S/C22H35NO2/c1-19(2)15-7-9-21(19,5)17(24)13(15)11-23-12-14-16-8-10-22(6,18(14)25)20(16,3)4/h13-16,23H,7-12H2,1-6H3/t13-,14-,15-,16+,21+,22+/m1/s1
InChIKeyYKPIHBHYYSBFOG-FVZVSQOCSA-N
XLogP3.86
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.53
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (1R,3S,4R)-1,7,7-trimethyl-3-[[[(1S,2S,4R)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanyl]methylamino]methyl]bicyclo[2.2.1]heptan-2-one with MolForge

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Launch Full Analysis

Related Compounds

(1S,3R,4R)-1,7,7-trimethyl-3-[2-[(1S,2R,4R)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanyl]ethyl]bicyclo[2.2.1]heptan-2-one
CID 98103053
(1S,3S,4R)-1,7,7-trimethyl-3-[2-[(1S,2S,4S)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanyl]ethyl]bicyclo[2.2.1]heptan-2-one
CID 124768639
methyl 2-[(1R,2R,4R)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanyl]acetate
CID 14084988
methyl 2-[(1S,2S,4S)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanyl]acetate
CID 99959432
(1R,3R,4R)-1,7,7-trimethyl-3-propylbicyclo[2.2.1]heptan-2-one
CID 7053598
(1R,3R,4R)-3-(ethoxymethyl)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
CID 7053601
3-[(1S,2S,4S)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanyl]propanoic acid
CID 7054562
(1R,3S,4S)-1,7,7-trimethyl-3-[(1R,2S,4R)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanyl]bicyclo[2.2.1]heptan-2-one
CID 98545590
1,7,7-trimethyl-3-(piperidin-1-ylmethyl)bicyclo[2.2.1]heptan-2-one
CID 3628449
(1R,3S,4S)-3-chloro-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
CID 76963025
N-(4-methylphenyl)-2-[(1R,2R,4S)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanyl]acetamide
CID 124527951
(1S,3S,4R)-1,7,7-trimethyl-3-(methylamino)bicyclo[2.2.1]heptan-2-one
CID 23240115

Frequently Asked Questions

What is the IUPAC name of (1R,3S,4R)-1,7,7-trimethyl-3-[[[(1S,2S,4R)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanyl]methylamino]methyl]bicyclo[2.2.1]heptan-2-one?
The IUPAC name of (1R,3S,4R)-1,7,7-trimethyl-3-[[[(1S,2S,4R)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanyl]methylamino]methyl]bicyclo[2.2.1]heptan-2-one (CID 98102336) is (1R,3S,4R)-1,7,7-trimethyl-3-[[[(1S,2S,4R)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanyl]methylamino]methyl]bicyclo[2.2.1]heptan-2-one.
What is the SMILES notation for (1R,3S,4R)-1,7,7-trimethyl-3-[[[(1S,2S,4R)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanyl]methylamino]methyl]bicyclo[2.2.1]heptan-2-one?
The canonical SMILES for (1R,3S,4R)-1,7,7-trimethyl-3-[[[(1S,2S,4R)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanyl]methylamino]methyl]bicyclo[2.2.1]heptan-2-one is CC1(C)[C@@H]2CC[C@@]1(C)C(=O)[C@@H]2CNC[C@H]1C(=O)[C@]2(C)CC[C@@H]1C2(C)C.
What is the InChIKey of (1R,3S,4R)-1,7,7-trimethyl-3-[[[(1S,2S,4R)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanyl]methylamino]methyl]bicyclo[2.2.1]heptan-2-one?
The InChIKey is YKPIHBHYYSBFOG-FVZVSQOCSA-N. The full InChI is InChI=1S/C22H35NO2/c1-19(2)15-7-9-21(19,5)17(24)13(15)11-23-12-14-16-8-10-22(6,18(14)25)20(16,3)4/h13-16,23H,7-12H2,1-6H3/t13-,14-,15-,16+,21+,22+/m1/s1.
What are the key properties of (1R,3S,4R)-1,7,7-trimethyl-3-[[[(1S,2S,4R)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanyl]methylamino]methyl]bicyclo[2.2.1]heptan-2-one?
(1R,3S,4R)-1,7,7-trimethyl-3-[[[(1S,2S,4R)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanyl]methylamino]methyl]bicyclo[2.2.1]heptan-2-one has a molecular weight of 345.53 g/mol, XLogP of 3.86, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S,4R)-1,7,7-trimethyl-3-[[[(1S,2S,4R)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanyl]methylamino]methyl]bicyclo[2.2.1]heptan-2-one is sourced from PubChem (CID 98102336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).