(1R,6S,7S,8R)-8-(3,4-dimethoxyphenyl)-N-(pyridin-4-ylmethyl)bicyclo[4.2.0]octan-7-amine

C22H28N2O2 — CID 92598133

IUPAC(1R,6S,7S,8R)-8-(3,4-dimethoxyphenyl)-N-(pyridin-4-ylmethyl)bicyclo[4.2.0]octan-7-amine
SMILESCOc1ccc([C@H]2[C@@H]3CCCC[C@@H]3[C@@H]2NCc2ccncc2)cc1OC
InChIInChI=1S/C22H28N2O2/c1-25-19-8-7-16(13-20(19)26-2)21-17-5-3-4-6-18(17)22(21)24-14-15-9-11-23-12-10-15/h7-13,17-18,21-22,24H,3-6,14H2,1-2H3/t17-,18+,21+,22+/m1/s1
InChIKeyAINVUQRLJAEZAP-KSCDAYEDSA-N
MW352.48 g/mol
LogP4.16
Rot. Bonds6

About (1R,6S,7S,8R)-8-(3,4-dimethoxyphenyl)-N-(pyridin-4-ylmethyl)bicyclo[4.2.0]octan-7-amine

(1R,6S,7S,8R)-8-(3,4-dimethoxyphenyl)-N-(pyridin-4-ylmethyl)bicyclo[4.2.0]octan-7-amine (PubChem CID 92598133) has the molecular formula C22H28N2O2 and a molecular weight of 352.48 g/mol. Its IUPAC name is (1R,6S,7S,8R)-8-(3,4-dimethoxyphenyl)-N-(pyridin-4-ylmethyl)bicyclo[4.2.0]octan-7-amine.

Molecular Properties

Compound Name(1R,6S,7S,8R)-8-(3,4-dimethoxyphenyl)-N-(pyridin-4-ylmethyl)bicyclo[4.2.0]octan-7-amine
PubChem CID92598133
Molecular FormulaC22H28N2O2
Molecular Weight352.48 g/mol
Exact Mass352.22
IUPAC Name(1R,6S,7S,8R)-8-(3,4-dimethoxyphenyl)-N-(pyridin-4-ylmethyl)bicyclo[4.2.0]octan-7-amine
SMILESCOc1ccc([C@H]2[C@@H]3CCCC[C@@H]3[C@@H]2NCc2ccncc2)cc1OC
InChIInChI=1S/C22H28N2O2/c1-25-19-8-7-16(13-20(19)26-2)21-17-5-3-4-6-18(17)22(21)24-14-15-9-11-23-12-10-15/h7-13,17-18,21-22,24H,3-6,14H2,1-2H3/t17-,18+,21+,22+/m1/s1
InChIKeyAINVUQRLJAEZAP-KSCDAYEDSA-N
XLogP4.16
TPSA43.38 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.48
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (1R,6S,7S,8R)-8-(3,4-dimethoxyphenyl)-N-(pyridin-4-ylmethyl)bicyclo[4.2.0]octan-7-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(7S,8R)-8-(4-methoxyphenyl)-N-[(3-methyl-4-pyridinyl)methyl]bicyclo[4.2.0]octan-7-amine
CID 110216273
N-[(1R,6S,7S,8R)-8-(3,4-dimethoxyphenyl)-7-bicyclo[4.2.0]octanyl]-6-methylpyridine-3-carboxamide
CID 92558886
N-[(7S,8R)-8-(3,4-dimethoxyphenyl)-7-bicyclo[4.2.0]octanyl]-3-(2-ethylimidazol-1-yl)propanamide
CID 46955906
(1R,6R,7S,8R)-N-[(2-ethylpyrimidin-5-yl)methyl]-8-(4-methoxyphenyl)bicyclo[4.2.0]octan-7-amine
CID 92589405
N-[(1S,6R,7S,8R)-8-(3,4-dimethoxyphenyl)-7-bicyclo[4.2.0]octanyl]-3-(3,4,5-trimethylpyrazol-1-yl)propanamide
CID 92596472
N-[[3-methoxy-4-(pyridin-4-ylmethoxy)phenyl]methyl]cyclopropanamine
CID 43275383
N-[(7S,8R)-8-(3,4-dimethoxyphenyl)-7-bicyclo[4.2.0]octanyl]-2-morpholin-4-ylpropanamide
CID 110216257
N-(pyridin-4-ylmethyl)cyclooctanamine
CID 4722994
azane;4-cyclopropyl-1,2-dimethoxybenzene
CID 23170558
N-(pyridin-4-ylmethyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-amine
CID 174900275
(7R,8S)-N-[[2-(2-methoxyethyl)pyrimidin-5-yl]methyl]-8-phenylbicyclo[4.2.0]octan-7-amine
CID 46955911
1-(3,4-dimethoxyphenyl)-N-(pyridin-4-ylmethyl)propan-1-amine
CID 43204862

Frequently Asked Questions

What is the IUPAC name of (1R,6S,7S,8R)-8-(3,4-dimethoxyphenyl)-N-(pyridin-4-ylmethyl)bicyclo[4.2.0]octan-7-amine?
The IUPAC name of (1R,6S,7S,8R)-8-(3,4-dimethoxyphenyl)-N-(pyridin-4-ylmethyl)bicyclo[4.2.0]octan-7-amine (CID 92598133) is (1R,6S,7S,8R)-8-(3,4-dimethoxyphenyl)-N-(pyridin-4-ylmethyl)bicyclo[4.2.0]octan-7-amine.
What is the SMILES notation for (1R,6S,7S,8R)-8-(3,4-dimethoxyphenyl)-N-(pyridin-4-ylmethyl)bicyclo[4.2.0]octan-7-amine?
The canonical SMILES for (1R,6S,7S,8R)-8-(3,4-dimethoxyphenyl)-N-(pyridin-4-ylmethyl)bicyclo[4.2.0]octan-7-amine is COc1ccc([C@H]2[C@@H]3CCCC[C@@H]3[C@@H]2NCc2ccncc2)cc1OC.
What is the InChIKey of (1R,6S,7S,8R)-8-(3,4-dimethoxyphenyl)-N-(pyridin-4-ylmethyl)bicyclo[4.2.0]octan-7-amine?
The InChIKey is AINVUQRLJAEZAP-KSCDAYEDSA-N. The full InChI is InChI=1S/C22H28N2O2/c1-25-19-8-7-16(13-20(19)26-2)21-17-5-3-4-6-18(17)22(21)24-14-15-9-11-23-12-10-15/h7-13,17-18,21-22,24H,3-6,14H2,1-2H3/t17-,18+,21+,22+/m1/s1.
What are the key properties of (1R,6S,7S,8R)-8-(3,4-dimethoxyphenyl)-N-(pyridin-4-ylmethyl)bicyclo[4.2.0]octan-7-amine?
(1R,6S,7S,8R)-8-(3,4-dimethoxyphenyl)-N-(pyridin-4-ylmethyl)bicyclo[4.2.0]octan-7-amine has a molecular weight of 352.48 g/mol, XLogP of 4.16, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,6S,7S,8R)-8-(3,4-dimethoxyphenyl)-N-(pyridin-4-ylmethyl)bicyclo[4.2.0]octan-7-amine is sourced from PubChem (CID 92598133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).