(1S,4R,5R,7R)-4-methyl-2-(3-phenylpropyl)-5-(3-propan-2-yloxyphenyl)-2-azabicyclo[3.3.1]nonan-7-amine

C27H38N2O — CID 11732266

IUPAC(1S,4R,5R,7R)-4-methyl-2-(3-phenylpropyl)-5-(3-propan-2-yloxyphenyl)-2-azabicyclo[3.3.1]nonan-7-amine
SMILESCC(C)Oc1cccc([C@]23C[C@@H](N)C[C@H](C2)N(CCCc2ccccc2)C[C@@H]3C)c1
InChIInChI=1S/C27H38N2O/c1-20(2)30-26-13-7-12-23(15-26)27-17-24(28)16-25(18-27)29(19-21(27)3)14-8-11-22-9-5-4-6-10-22/h4-7,9-10,12-13,15,20-21,24-25H,8,11,14,16-19,28H2,1-3H3/t21-,24-,25+,27+/m0/s1
InChIKeyBVXSRQBGQLIFPI-SHXYWKPHSA-N
MW406.61 g/mol
LogP5.18
Rot. Bonds7

About (1S,4R,5R,7R)-4-methyl-2-(3-phenylpropyl)-5-(3-propan-2-yloxyphenyl)-2-azabicyclo[3.3.1]nonan-7-amine

(1S,4R,5R,7R)-4-methyl-2-(3-phenylpropyl)-5-(3-propan-2-yloxyphenyl)-2-azabicyclo[3.3.1]nonan-7-amine (PubChem CID 11732266) has the molecular formula C27H38N2O and a molecular weight of 406.61 g/mol. Its IUPAC name is (1S,4R,5R,7R)-4-methyl-2-(3-phenylpropyl)-5-(3-propan-2-yloxyphenyl)-2-azabicyclo[3.3.1]nonan-7-amine.

Molecular Properties

Compound Name(1S,4R,5R,7R)-4-methyl-2-(3-phenylpropyl)-5-(3-propan-2-yloxyphenyl)-2-azabicyclo[3.3.1]nonan-7-amine
PubChem CID11732266
Molecular FormulaC27H38N2O
Molecular Weight406.61 g/mol
Exact Mass406.30
IUPAC Name(1S,4R,5R,7R)-4-methyl-2-(3-phenylpropyl)-5-(3-propan-2-yloxyphenyl)-2-azabicyclo[3.3.1]nonan-7-amine
SMILESCC(C)Oc1cccc([C@]23C[C@@H](N)C[C@H](C2)N(CCCc2ccccc2)C[C@@H]3C)c1
InChIInChI=1S/C27H38N2O/c1-20(2)30-26-13-7-12-23(15-26)27-17-24(28)16-25(18-27)29(19-21(27)3)14-8-11-22-9-5-4-6-10-22/h4-7,9-10,12-13,15,20-21,24-25H,8,11,14,16-19,28H2,1-3H3/t21-,24-,25+,27+/m0/s1
InChIKeyBVXSRQBGQLIFPI-SHXYWKPHSA-N
XLogP5.18
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.61
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(1S,4R,5R,7R)-5-(3-hydroxyphenyl)-4-methyl-2-(3-phenylpropyl)-2-azabicyclo[3.3.1]nonan-7-yl]-3-piperidin-1-ylpropanamide
CID 11733858
N-[(1R,4S,5S,7R)-5-(3-hydroxyphenyl)-4-methyl-2-(3-phenylpropyl)-2-azabicyclo[3.3.1]nonan-7-yl]-3-(6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)propanamide;dihydrochloride
CID 11679085
3-(diaminomethylideneamino)-N-[(1R,4S,5S,7S)-5-(3-hydroxyphenyl)-4-methyl-2-(2-phenylethyl)-2-azabicyclo[3.3.1]nonan-7-yl]propanamide
CID 10895876
(1R,12S)-1-(3-methoxyphenyl)-13-(3-phenylpropyl)-9,13-diazatetracyclo[10.3.1.02,10.03,8]hexadeca-2(10),3,5,7-tetraene
CID 10071729
2-methyl-5a-(3-propan-2-yloxyphenyl)-3,4,5,6,7,8,9,9a-octahydro-1H-benzo[c]azepine
CID 21330681
6-methyl-1-(3-phenylpropyl)piperidin-3-amine
CID 61238461
[5-methyl-1-(3-phenylpropyl)pyrrolidin-3-yl]methanamine
CID 113319943
[4-methyl-1-(3-phenylpropyl)piperazin-2-yl]methanamine
CID 80504597
[1,3-dimethyl-4-(3-propan-2-yloxyphenyl)piperidin-4-yl] ethyl carbonate
CID 10914645
3-methyl-1-[(3-propan-2-yloxyphenyl)methyl]piperidin-4-amine
CID 79880248
[3-phenyl-1-(3-propan-2-yloxyphenyl)propyl]hydrazine
CID 105205731
(3R,5S)-1-(3-phenylpropyl)piperidine-3,5-diamine
CID 118550630

Frequently Asked Questions

What is the IUPAC name of (1S,4R,5R,7R)-4-methyl-2-(3-phenylpropyl)-5-(3-propan-2-yloxyphenyl)-2-azabicyclo[3.3.1]nonan-7-amine?
The IUPAC name of (1S,4R,5R,7R)-4-methyl-2-(3-phenylpropyl)-5-(3-propan-2-yloxyphenyl)-2-azabicyclo[3.3.1]nonan-7-amine (CID 11732266) is (1S,4R,5R,7R)-4-methyl-2-(3-phenylpropyl)-5-(3-propan-2-yloxyphenyl)-2-azabicyclo[3.3.1]nonan-7-amine.
What is the SMILES notation for (1S,4R,5R,7R)-4-methyl-2-(3-phenylpropyl)-5-(3-propan-2-yloxyphenyl)-2-azabicyclo[3.3.1]nonan-7-amine?
The canonical SMILES for (1S,4R,5R,7R)-4-methyl-2-(3-phenylpropyl)-5-(3-propan-2-yloxyphenyl)-2-azabicyclo[3.3.1]nonan-7-amine is CC(C)Oc1cccc([C@]23C[C@@H](N)C[C@H](C2)N(CCCc2ccccc2)C[C@@H]3C)c1.
What is the InChIKey of (1S,4R,5R,7R)-4-methyl-2-(3-phenylpropyl)-5-(3-propan-2-yloxyphenyl)-2-azabicyclo[3.3.1]nonan-7-amine?
The InChIKey is BVXSRQBGQLIFPI-SHXYWKPHSA-N. The full InChI is InChI=1S/C27H38N2O/c1-20(2)30-26-13-7-12-23(15-26)27-17-24(28)16-25(18-27)29(19-21(27)3)14-8-11-22-9-5-4-6-10-22/h4-7,9-10,12-13,15,20-21,24-25H,8,11,14,16-19,28H2,1-3H3/t21-,24-,25+,27+/m0/s1.
What are the key properties of (1S,4R,5R,7R)-4-methyl-2-(3-phenylpropyl)-5-(3-propan-2-yloxyphenyl)-2-azabicyclo[3.3.1]nonan-7-amine?
(1S,4R,5R,7R)-4-methyl-2-(3-phenylpropyl)-5-(3-propan-2-yloxyphenyl)-2-azabicyclo[3.3.1]nonan-7-amine has a molecular weight of 406.61 g/mol, XLogP of 5.18, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R,5R,7R)-4-methyl-2-(3-phenylpropyl)-5-(3-propan-2-yloxyphenyl)-2-azabicyclo[3.3.1]nonan-7-amine is sourced from PubChem (CID 11732266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).