7-ethyl-2,4-bis(3,4,5-trimethoxyphenyl)-3-azabicyclo[3.3.1]nonan-9-one

C28H37NO7 — CID 70686691

IUPAC7-ethyl-2,4-bis(3,4,5-trimethoxyphenyl)-3-azabicyclo[3.3.1]nonan-9-one
SMILESCCC1CC2C(=O)C(C1)C(c1cc(OC)c(OC)c(OC)c1)NC2c1cc(OC)c(OC)c(OC)c1
InChIInChI=1S/C28H37NO7/c1-8-15-9-18-24(16-11-20(31-2)27(35-6)21(12-16)32-3)29-25(19(10-15)26(18)30)17-13-22(33-4)28(36-7)23(14-17)34-5/h11-15,18-19,24-25,29H,8-10H2,1-7H3
InChIKeyRLXUUUQZGCNZSM-UHFFFAOYSA-N
MW499.60 g/mol
LogP4.75
Rot. Bonds9

About 7-ethyl-2,4-bis(3,4,5-trimethoxyphenyl)-3-azabicyclo[3.3.1]nonan-9-one

7-ethyl-2,4-bis(3,4,5-trimethoxyphenyl)-3-azabicyclo[3.3.1]nonan-9-one (PubChem CID 70686691) has the molecular formula C28H37NO7 and a molecular weight of 499.60 g/mol. Its IUPAC name is 7-ethyl-2,4-bis(3,4,5-trimethoxyphenyl)-3-azabicyclo[3.3.1]nonan-9-one.

Molecular Properties

Compound Name7-ethyl-2,4-bis(3,4,5-trimethoxyphenyl)-3-azabicyclo[3.3.1]nonan-9-one
PubChem CID70686691
Molecular FormulaC28H37NO7
Molecular Weight499.60 g/mol
Exact Mass499.26
IUPAC Name7-ethyl-2,4-bis(3,4,5-trimethoxyphenyl)-3-azabicyclo[3.3.1]nonan-9-one
SMILESCCC1CC2C(=O)C(C1)C(c1cc(OC)c(OC)c(OC)c1)NC2c1cc(OC)c(OC)c(OC)c1
InChIInChI=1S/C28H37NO7/c1-8-15-9-18-24(16-11-20(31-2)27(35-6)21(12-16)32-3)29-25(19(10-15)26(18)30)17-13-22(33-4)28(36-7)23(14-17)34-5/h11-15,18-19,24-25,29H,8-10H2,1-7H3
InChIKeyRLXUUUQZGCNZSM-UHFFFAOYSA-N
XLogP4.75
TPSA84.48 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.60
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 7-ethyl-2,4-bis(3,4,5-trimethoxyphenyl)-3-azabicyclo[3.3.1]nonan-9-one?
The IUPAC name of 7-ethyl-2,4-bis(3,4,5-trimethoxyphenyl)-3-azabicyclo[3.3.1]nonan-9-one (CID 70686691) is 7-ethyl-2,4-bis(3,4,5-trimethoxyphenyl)-3-azabicyclo[3.3.1]nonan-9-one.
What is the SMILES notation for 7-ethyl-2,4-bis(3,4,5-trimethoxyphenyl)-3-azabicyclo[3.3.1]nonan-9-one?
The canonical SMILES for 7-ethyl-2,4-bis(3,4,5-trimethoxyphenyl)-3-azabicyclo[3.3.1]nonan-9-one is CCC1CC2C(=O)C(C1)C(c1cc(OC)c(OC)c(OC)c1)NC2c1cc(OC)c(OC)c(OC)c1.
What is the InChIKey of 7-ethyl-2,4-bis(3,4,5-trimethoxyphenyl)-3-azabicyclo[3.3.1]nonan-9-one?
The InChIKey is RLXUUUQZGCNZSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37NO7/c1-8-15-9-18-24(16-11-20(31-2)27(35-6)21(12-16)32-3)29-25(19(10-15)26(18)30)17-13-22(33-4)28(36-7)23(14-17)34-5/h11-15,18-19,24-25,29H,8-10H2,1-7H3.
What are the key properties of 7-ethyl-2,4-bis(3,4,5-trimethoxyphenyl)-3-azabicyclo[3.3.1]nonan-9-one?
7-ethyl-2,4-bis(3,4,5-trimethoxyphenyl)-3-azabicyclo[3.3.1]nonan-9-one has a molecular weight of 499.60 g/mol, XLogP of 4.75, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-ethyl-2,4-bis(3,4,5-trimethoxyphenyl)-3-azabicyclo[3.3.1]nonan-9-one is sourced from PubChem (CID 70686691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).