(1S,2R,4S,5R)-2,4-bis(3,4-dimethoxyphenyl)-7-methyl-3-azabicyclo[3.3.1]nonan-9-one

C25H31NO5 — CID 71491001

IUPAC(1S,2R,4S,5R)-2,4-bis(3,4-dimethoxyphenyl)-7-methyl-3-azabicyclo[3.3.1]nonan-9-one
SMILESCOc1ccc([C@H]2N[C@@H](c3ccc(OC)c(OC)c3)[C@@H]3CC(C)C[C@H]2C3=O)cc1OC
InChIInChI=1S/C25H31NO5/c1-14-10-17-23(15-6-8-19(28-2)21(12-15)30-4)26-24(18(11-14)25(17)27)16-7-9-20(29-3)22(13-16)31-5/h6-9,12-14,17-18,23-24,26H,10-11H2,1-5H3/t14?,17-,18+,23-,24+
InChIKeyHDVULXKSKURAJH-DKERGVTASA-N
MW425.53 g/mol
LogP4.34
Rot. Bonds6

About (1S,2R,4S,5R)-2,4-bis(3,4-dimethoxyphenyl)-7-methyl-3-azabicyclo[3.3.1]nonan-9-one

(1S,2R,4S,5R)-2,4-bis(3,4-dimethoxyphenyl)-7-methyl-3-azabicyclo[3.3.1]nonan-9-one (PubChem CID 71491001) has the molecular formula C25H31NO5 and a molecular weight of 425.53 g/mol. Its IUPAC name is (1S,2R,4S,5R)-2,4-bis(3,4-dimethoxyphenyl)-7-methyl-3-azabicyclo[3.3.1]nonan-9-one.

Molecular Properties

Compound Name(1S,2R,4S,5R)-2,4-bis(3,4-dimethoxyphenyl)-7-methyl-3-azabicyclo[3.3.1]nonan-9-one
PubChem CID71491001
Molecular FormulaC25H31NO5
Molecular Weight425.53 g/mol
Exact Mass425.22
IUPAC Name(1S,2R,4S,5R)-2,4-bis(3,4-dimethoxyphenyl)-7-methyl-3-azabicyclo[3.3.1]nonan-9-one
SMILESCOc1ccc([C@H]2N[C@@H](c3ccc(OC)c(OC)c3)[C@@H]3CC(C)C[C@H]2C3=O)cc1OC
InChIInChI=1S/C25H31NO5/c1-14-10-17-23(15-6-8-19(28-2)21(12-15)30-4)26-24(18(11-14)25(17)27)16-7-9-20(29-3)22(13-16)31-5/h6-9,12-14,17-18,23-24,26H,10-11H2,1-5H3/t14?,17-,18+,23-,24+
InChIKeyHDVULXKSKURAJH-DKERGVTASA-N
XLogP4.34
TPSA66.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.53
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (1S,2R,4S,5R)-2,4-bis(3,4-dimethoxyphenyl)-7-methyl-3-azabicyclo[3.3.1]nonan-9-one with MolForge

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Related Compounds

4-[(1R,2R)-2-(3,4-dimethoxyphenyl)cyclopropyl]-1,2-dimethoxybenzene
CID 71406141
7-ethyl-2,4-bis(3,4,5-trimethoxyphenyl)-3-azabicyclo[3.3.1]nonan-9-one
CID 70686691
(1R,2R,4S,5S)-2,4-bis(3,4,5-trimethoxyphenyl)-3-azabicyclo[3.3.1]nonan-9-one
CID 71473110
methyl (2S,3R,5S)-2-(3,4-dimethoxyphenyl)-5-methylpiperidine-3-carboxylate
CID 10957323
(1S,4S,5S)-5-(3,4-dimethoxyphenyl)bicyclo[2.2.1]hept-2-en-7-one
CID 11791406
4-(3,4-dimethoxyphenyl)azetidin-2-one
CID 64667069
cis-methyl (1S,2R)-2-(3,4-dimethoxyphenyl)cyclopropane-1-carboxylate
CID 125470953
2-(3,4-dimethoxyphenyl)cyclopropane-1-carbaldehyde
CID 22347501
(8R)-8-(3,4-dimethoxyphenyl)-1-methyl-2,6-diazabicyclo[2.2.2]octane-3,5-dione
CID 52905656
4-[(1R,2R,3S,4S)-2-(3,4-dimethoxyphenyl)-3,4-dimethylcyclobutyl]-1,2-dimethoxybenzene
CID 16756782
4-[(1S,2S,3R,4R)-2-(3,4-dimethoxyphenyl)-3,4-dimethylcyclobutyl]-1,2-dimethoxybenzene
CID 166441849
3-(3,4-dimethoxyphenyl)azetidine
CID 75355862

Frequently Asked Questions

What is the IUPAC name of (1S,2R,4S,5R)-2,4-bis(3,4-dimethoxyphenyl)-7-methyl-3-azabicyclo[3.3.1]nonan-9-one?
The IUPAC name of (1S,2R,4S,5R)-2,4-bis(3,4-dimethoxyphenyl)-7-methyl-3-azabicyclo[3.3.1]nonan-9-one (CID 71491001) is (1S,2R,4S,5R)-2,4-bis(3,4-dimethoxyphenyl)-7-methyl-3-azabicyclo[3.3.1]nonan-9-one.
What is the SMILES notation for (1S,2R,4S,5R)-2,4-bis(3,4-dimethoxyphenyl)-7-methyl-3-azabicyclo[3.3.1]nonan-9-one?
The canonical SMILES for (1S,2R,4S,5R)-2,4-bis(3,4-dimethoxyphenyl)-7-methyl-3-azabicyclo[3.3.1]nonan-9-one is COc1ccc([C@H]2N[C@@H](c3ccc(OC)c(OC)c3)[C@@H]3CC(C)C[C@H]2C3=O)cc1OC.
What is the InChIKey of (1S,2R,4S,5R)-2,4-bis(3,4-dimethoxyphenyl)-7-methyl-3-azabicyclo[3.3.1]nonan-9-one?
The InChIKey is HDVULXKSKURAJH-DKERGVTASA-N. The full InChI is InChI=1S/C25H31NO5/c1-14-10-17-23(15-6-8-19(28-2)21(12-15)30-4)26-24(18(11-14)25(17)27)16-7-9-20(29-3)22(13-16)31-5/h6-9,12-14,17-18,23-24,26H,10-11H2,1-5H3/t14?,17-,18+,23-,24+.
What are the key properties of (1S,2R,4S,5R)-2,4-bis(3,4-dimethoxyphenyl)-7-methyl-3-azabicyclo[3.3.1]nonan-9-one?
(1S,2R,4S,5R)-2,4-bis(3,4-dimethoxyphenyl)-7-methyl-3-azabicyclo[3.3.1]nonan-9-one has a molecular weight of 425.53 g/mol, XLogP of 4.34, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,4S,5R)-2,4-bis(3,4-dimethoxyphenyl)-7-methyl-3-azabicyclo[3.3.1]nonan-9-one is sourced from PubChem (CID 71491001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).