(3,4,5-triethoxyphenyl)-[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methanone

C23H35NO4 — CID 2311582

IUPAC(3,4,5-triethoxyphenyl)-[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methanone
SMILESCCOc1cc(C(=O)N2C[C@@]3(C)C[C@@H]2CC(C)(C)C3)cc(OCC)c1OCC
InChIInChI=1S/C23H35NO4/c1-7-26-18-10-16(11-19(27-8-2)20(18)28-9-3)21(25)24-15-23(6)13-17(24)12-22(4,5)14-23/h10-11,17H,7-9,12-15H2,1-6H3/t17-,23-/m0/s1
InChIKeyHSLWCQKFDXILED-SBUREZEXSA-N
MW389.54 g/mol
LogP4.92
Rot. Bonds7

About (3,4,5-triethoxyphenyl)-[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methanone

(3,4,5-triethoxyphenyl)-[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methanone (PubChem CID 2311582) has the molecular formula C23H35NO4 and a molecular weight of 389.54 g/mol. Its IUPAC name is (3,4,5-triethoxyphenyl)-[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methanone.

Molecular Properties

Compound Name(3,4,5-triethoxyphenyl)-[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methanone
PubChem CID2311582
Molecular FormulaC23H35NO4
Molecular Weight389.54 g/mol
Exact Mass389.26
IUPAC Name(3,4,5-triethoxyphenyl)-[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methanone
SMILESCCOc1cc(C(=O)N2C[C@@]3(C)C[C@@H]2CC(C)(C)C3)cc(OCC)c1OCC
InChIInChI=1S/C23H35NO4/c1-7-26-18-10-16(11-19(27-8-2)20(18)28-9-3)21(25)24-15-23(6)13-17(24)12-22(4,5)14-23/h10-11,17H,7-9,12-15H2,1-6H3/t17-,23-/m0/s1
InChIKeyHSLWCQKFDXILED-SBUREZEXSA-N
XLogP4.92
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.54
LogP ≤ 54.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(3,5-dibromophenyl)-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methanone
CID 107980322
(3,4-dimethoxyphenyl)-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methanone
CID 2928969
6-ethyl-4-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl]-1H-pyridin-2-one
CID 74235207
(3,5-dinitrophenyl)-[(1S,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methanone
CID 98446036
[4-(2-hydroxypropan-2-yl)phenyl]-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methanone
CID 58324663
1-[(1R,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]butan-1-one
CID 98511634
(4-chlorophenyl)-[(1S,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methanone
CID 98157724
(3-methylphenyl)-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methanone
CID 2928751
[2,5-dimethyl-4-(3,4,5-triethoxybenzoyl)piperazin-1-yl]-(3,4,5-triethoxyphenyl)methanone
CID 4079895
4-decoxy-N-[4-[(1S,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl]phenyl]benzamide
CID 98057797
1H-indol-6-yl-[(1R,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methanone
CID 98131739
(2-methoxyphenyl)-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methanone
CID 751628

Frequently Asked Questions

What is the IUPAC name of (3,4,5-triethoxyphenyl)-[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methanone?
The IUPAC name of (3,4,5-triethoxyphenyl)-[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methanone (CID 2311582) is (3,4,5-triethoxyphenyl)-[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methanone.
What is the SMILES notation for (3,4,5-triethoxyphenyl)-[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methanone?
The canonical SMILES for (3,4,5-triethoxyphenyl)-[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methanone is CCOc1cc(C(=O)N2C[C@@]3(C)C[C@@H]2CC(C)(C)C3)cc(OCC)c1OCC.
What is the InChIKey of (3,4,5-triethoxyphenyl)-[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methanone?
The InChIKey is HSLWCQKFDXILED-SBUREZEXSA-N. The full InChI is InChI=1S/C23H35NO4/c1-7-26-18-10-16(11-19(27-8-2)20(18)28-9-3)21(25)24-15-23(6)13-17(24)12-22(4,5)14-23/h10-11,17H,7-9,12-15H2,1-6H3/t17-,23-/m0/s1.
What are the key properties of (3,4,5-triethoxyphenyl)-[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methanone?
(3,4,5-triethoxyphenyl)-[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methanone has a molecular weight of 389.54 g/mol, XLogP of 4.92, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4,5-triethoxyphenyl)-[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methanone is sourced from PubChem (CID 2311582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).