(1R,2R,4S,5S)-2,4-bis(3,4,5-trimethoxyphenyl)-3-azabicyclo[3.3.1]nonan-9-one

C26H33NO7 — CID 71473110

IUPAC(1R,2R,4S,5S)-2,4-bis(3,4,5-trimethoxyphenyl)-3-azabicyclo[3.3.1]nonan-9-one
SMILESCOc1cc([C@H]2N[C@@H](c3cc(OC)c(OC)c(OC)c3)[C@H]3CCC[C@@H]2C3=O)cc(OC)c1OC
InChIInChI=1S/C26H33NO7/c1-29-18-10-14(11-19(30-2)25(18)33-5)22-16-8-7-9-17(24(16)28)23(27-22)15-12-20(31-3)26(34-6)21(13-15)32-4/h10-13,16-17,22-23,27H,7-9H2,1-6H3/t16-,17+,22+,23-
InChIKeyHHCWAPXYWQNGQT-HLYHAVAHSA-N
MW471.55 g/mol
LogP4.11
Rot. Bonds8

About (1R,2R,4S,5S)-2,4-bis(3,4,5-trimethoxyphenyl)-3-azabicyclo[3.3.1]nonan-9-one

(1R,2R,4S,5S)-2,4-bis(3,4,5-trimethoxyphenyl)-3-azabicyclo[3.3.1]nonan-9-one (PubChem CID 71473110) has the molecular formula C26H33NO7 and a molecular weight of 471.55 g/mol. Its IUPAC name is (1R,2R,4S,5S)-2,4-bis(3,4,5-trimethoxyphenyl)-3-azabicyclo[3.3.1]nonan-9-one.

Molecular Properties

Compound Name(1R,2R,4S,5S)-2,4-bis(3,4,5-trimethoxyphenyl)-3-azabicyclo[3.3.1]nonan-9-one
PubChem CID71473110
Molecular FormulaC26H33NO7
Molecular Weight471.55 g/mol
Exact Mass471.23
IUPAC Name(1R,2R,4S,5S)-2,4-bis(3,4,5-trimethoxyphenyl)-3-azabicyclo[3.3.1]nonan-9-one
SMILESCOc1cc([C@H]2N[C@@H](c3cc(OC)c(OC)c(OC)c3)[C@H]3CCC[C@@H]2C3=O)cc(OC)c1OC
InChIInChI=1S/C26H33NO7/c1-29-18-10-14(11-19(30-2)25(18)33-5)22-16-8-7-9-17(24(16)28)23(27-22)15-12-20(31-3)26(34-6)21(13-15)32-4/h10-13,16-17,22-23,27H,7-9H2,1-6H3/t16-,17+,22+,23-
InChIKeyHHCWAPXYWQNGQT-HLYHAVAHSA-N
XLogP4.11
TPSA84.48 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.55
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (1R,2R,4S,5S)-2,4-bis(3,4,5-trimethoxyphenyl)-3-azabicyclo[3.3.1]nonan-9-one with MolForge

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Related Compounds

7-ethyl-2,4-bis(3,4,5-trimethoxyphenyl)-3-azabicyclo[3.3.1]nonan-9-one
CID 70686691
(1S,2R,4S,5R)-2,4-bis(3,4-dimethoxyphenyl)-7-methyl-3-azabicyclo[3.3.1]nonan-9-one
CID 71491001
1,2,3-trimethoxy-5-[(1R,3R)-2-methoxy-3-(3,4,5-trimethoxyphenyl)cyclopentyl]benzene
CID 15004762
(5R,6R)-5-nitro-6-(3,4,5-trimethoxyphenyl)piperidin-2-one
CID 674181
(1S,2R,4S,5S)-2,4-bis(4-chlorophenyl)-3-azabicyclo[3.3.1]nonan-9-one
CID 23376315
(2R)-2-(3,4,5-trimethoxyphenyl)-1,3-thiazolidin-4-one
CID 747825
3-ethyl-2-(3,4,5-trimethoxyphenyl)pyrrolidine
CID 5112022
3-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1,2,4-triazol-5-one
CID 78300787
5-acetyl-4-methylidene-6-(3,4,5-trimethoxyphenyl)-1,3-diazinan-2-one
CID 3637129
2-(4-ethoxyphenyl)-3-(3,4,5-trimethoxyphenyl)aziridine
CID 175257882
(1R,2R,4R,5S)-2,4-bis(1,3-benzodioxol-5-yl)-3-azabicyclo[3.3.1]nonan-9-one
CID 7077442
[2,5-bis(3,4,5-trimethoxyphenyl)cyclopentyl] acetate
CID 19887993

Frequently Asked Questions

What is the IUPAC name of (1R,2R,4S,5S)-2,4-bis(3,4,5-trimethoxyphenyl)-3-azabicyclo[3.3.1]nonan-9-one?
The IUPAC name of (1R,2R,4S,5S)-2,4-bis(3,4,5-trimethoxyphenyl)-3-azabicyclo[3.3.1]nonan-9-one (CID 71473110) is (1R,2R,4S,5S)-2,4-bis(3,4,5-trimethoxyphenyl)-3-azabicyclo[3.3.1]nonan-9-one.
What is the SMILES notation for (1R,2R,4S,5S)-2,4-bis(3,4,5-trimethoxyphenyl)-3-azabicyclo[3.3.1]nonan-9-one?
The canonical SMILES for (1R,2R,4S,5S)-2,4-bis(3,4,5-trimethoxyphenyl)-3-azabicyclo[3.3.1]nonan-9-one is COc1cc([C@H]2N[C@@H](c3cc(OC)c(OC)c(OC)c3)[C@H]3CCC[C@@H]2C3=O)cc(OC)c1OC.
What is the InChIKey of (1R,2R,4S,5S)-2,4-bis(3,4,5-trimethoxyphenyl)-3-azabicyclo[3.3.1]nonan-9-one?
The InChIKey is HHCWAPXYWQNGQT-HLYHAVAHSA-N. The full InChI is InChI=1S/C26H33NO7/c1-29-18-10-14(11-19(30-2)25(18)33-5)22-16-8-7-9-17(24(16)28)23(27-22)15-12-20(31-3)26(34-6)21(13-15)32-4/h10-13,16-17,22-23,27H,7-9H2,1-6H3/t16-,17+,22+,23-.
What are the key properties of (1R,2R,4S,5S)-2,4-bis(3,4,5-trimethoxyphenyl)-3-azabicyclo[3.3.1]nonan-9-one?
(1R,2R,4S,5S)-2,4-bis(3,4,5-trimethoxyphenyl)-3-azabicyclo[3.3.1]nonan-9-one has a molecular weight of 471.55 g/mol, XLogP of 4.11, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,4S,5S)-2,4-bis(3,4,5-trimethoxyphenyl)-3-azabicyclo[3.3.1]nonan-9-one is sourced from PubChem (CID 71473110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).