(1R,2S,6R,9R,10R,14R)-3-benzyl-9,12,12-trimethyl-4,8,11,13,15-pentaoxa-3-azatetracyclo[7.6.0.02,6.010,14]pentadecane

C19H25NO5 — CID 10970083

IUPAC(1R,2S,6R,9R,10R,14R)-3-benzyl-9,12,12-trimethyl-4,8,11,13,15-pentaoxa-3-azatetracyclo[7.6.0.02,6.010,14]pentadecane
SMILESCC1(C)O[C@H]2O[C@@H]3[C@@H]4[C@@H](CON4Cc4ccccc4)CO[C@@]3(C)[C@H]2O1
InChIInChI=1S/C19H25NO5/c1-18(2)24-16-17(25-18)23-15-14-13(10-21-19(15,16)3)11-22-20(14)9-12-7-5-4-6-8-12/h4-8,13-17H,9-11H2,1-3H3/t13-,14+,15-,16+,17-,19-/m1/s1
InChIKeyCJQSROISVAOEJK-PDDMAZILSA-N
MW347.41 g/mol
LogP2.08
Rot. Bonds2

About (1R,2S,6R,9R,10R,14R)-3-benzyl-9,12,12-trimethyl-4,8,11,13,15-pentaoxa-3-azatetracyclo[7.6.0.02,6.010,14]pentadecane

(1R,2S,6R,9R,10R,14R)-3-benzyl-9,12,12-trimethyl-4,8,11,13,15-pentaoxa-3-azatetracyclo[7.6.0.02,6.010,14]pentadecane (PubChem CID 10970083) has the molecular formula C19H25NO5 and a molecular weight of 347.41 g/mol. Its IUPAC name is (1R,2S,6R,9R,10R,14R)-3-benzyl-9,12,12-trimethyl-4,8,11,13,15-pentaoxa-3-azatetracyclo[7.6.0.02,6.010,14]pentadecane.

Molecular Properties

Compound Name(1R,2S,6R,9R,10R,14R)-3-benzyl-9,12,12-trimethyl-4,8,11,13,15-pentaoxa-3-azatetracyclo[7.6.0.02,6.010,14]pentadecane
PubChem CID10970083
Molecular FormulaC19H25NO5
Molecular Weight347.41 g/mol
Exact Mass347.17
IUPAC Name(1R,2S,6R,9R,10R,14R)-3-benzyl-9,12,12-trimethyl-4,8,11,13,15-pentaoxa-3-azatetracyclo[7.6.0.02,6.010,14]pentadecane
SMILESCC1(C)O[C@H]2O[C@@H]3[C@@H]4[C@@H](CON4Cc4ccccc4)CO[C@@]3(C)[C@H]2O1
InChIInChI=1S/C19H25NO5/c1-18(2)24-16-17(25-18)23-15-14-13(10-21-19(15,16)3)11-22-20(14)9-12-7-5-4-6-8-12/h4-8,13-17H,9-11H2,1-3H3/t13-,14+,15-,16+,17-,19-/m1/s1
InChIKeyCJQSROISVAOEJK-PDDMAZILSA-N
XLogP2.08
TPSA49.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.41
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (1R,2S,6R,9R,10R,14R)-3-benzyl-9,12,12-trimethyl-4,8,11,13,15-pentaoxa-3-azatetracyclo[7.6.0.02,6.010,14]pentadecane 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

(1S,4S,7R,8R)-9-benzyl-7-methoxy-2,2-dimethyl-3,6,10-trioxa-9-azatricyclo[5.4.0.04,8]undecane
CID 102033887
(3aS,4R,6aR)-5-benzyl-4-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole
CID 134969947
(3R,5S)-2-[6-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-5-(iodomethyl)-3-phenyl-1,2-oxazolidine
CID 376318
N-Benzyl-1-(hydroxyamino)-2:3;4:5-di-O-isopropylidene-alpha-D-mannofuranose
CID 10618829
(3R,3aR,6aS)-2-[(1R)-1-phenylethyl]-3-[(4S,5S)-2,2,5-trimethyl-1,3-dioxolan-4-yl]-3a,6a-dihydro-3H-[1,3]dioxolo[4,5-d][1,2]oxazol-5-one
CID 10861032
[(3R,5S)-2-benzyl-3-[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]-1,2-oxazolidin-5-yl]-trimethylsilane
CID 11419876
(3R,3aR,6aS)-2-benzyl-3-[(4S,5S)-2,2,5-trimethyl-1,3-dioxolan-4-yl]-3a,6a-dihydro-3H-[1,3]dioxolo[4,5-d][1,2]oxazol-5-one
CID 15297831
(2R,4S,6R)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-phenyl-7-oxa-1-azabicyclo[2.2.1]heptane
CID 16680957
(3S,5R)-1-benzyl-5-[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]pyrrolidin-3-ol
CID 16752966
(1S,2S,6S,8S,9R,13R)-3-benzyl-11,11-dimethyl-4,10,12,14-tetraoxa-3-azatetracyclo[6.6.0.02,6.09,13]tetradecane
CID 101423138
(2R,4S,6S)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-phenyl-7-oxa-1-azabicyclo[2.2.1]heptane
CID 102326896
(2R,4S,6S)-2-[(3aS,4S,6R,6aS)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-6-phenyl-7-oxa-1-azabicyclo[2.2.1]heptane
CID 102454934

Frequently Asked Questions

What is the IUPAC name of (1R,2S,6R,9R,10R,14R)-3-benzyl-9,12,12-trimethyl-4,8,11,13,15-pentaoxa-3-azatetracyclo[7.6.0.02,6.010,14]pentadecane?
The IUPAC name of (1R,2S,6R,9R,10R,14R)-3-benzyl-9,12,12-trimethyl-4,8,11,13,15-pentaoxa-3-azatetracyclo[7.6.0.02,6.010,14]pentadecane (CID 10970083) is (1R,2S,6R,9R,10R,14R)-3-benzyl-9,12,12-trimethyl-4,8,11,13,15-pentaoxa-3-azatetracyclo[7.6.0.02,6.010,14]pentadecane.
What is the SMILES notation for (1R,2S,6R,9R,10R,14R)-3-benzyl-9,12,12-trimethyl-4,8,11,13,15-pentaoxa-3-azatetracyclo[7.6.0.02,6.010,14]pentadecane?
The canonical SMILES for (1R,2S,6R,9R,10R,14R)-3-benzyl-9,12,12-trimethyl-4,8,11,13,15-pentaoxa-3-azatetracyclo[7.6.0.02,6.010,14]pentadecane is CC1(C)O[C@H]2O[C@@H]3[C@@H]4[C@@H](CON4Cc4ccccc4)CO[C@@]3(C)[C@H]2O1.
What is the InChIKey of (1R,2S,6R,9R,10R,14R)-3-benzyl-9,12,12-trimethyl-4,8,11,13,15-pentaoxa-3-azatetracyclo[7.6.0.02,6.010,14]pentadecane?
The InChIKey is CJQSROISVAOEJK-PDDMAZILSA-N. The full InChI is InChI=1S/C19H25NO5/c1-18(2)24-16-17(25-18)23-15-14-13(10-21-19(15,16)3)11-22-20(14)9-12-7-5-4-6-8-12/h4-8,13-17H,9-11H2,1-3H3/t13-,14+,15-,16+,17-,19-/m1/s1.
What are the key properties of (1R,2S,6R,9R,10R,14R)-3-benzyl-9,12,12-trimethyl-4,8,11,13,15-pentaoxa-3-azatetracyclo[7.6.0.02,6.010,14]pentadecane?
(1R,2S,6R,9R,10R,14R)-3-benzyl-9,12,12-trimethyl-4,8,11,13,15-pentaoxa-3-azatetracyclo[7.6.0.02,6.010,14]pentadecane has a molecular weight of 347.41 g/mol, XLogP of 2.08, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,6R,9R,10R,14R)-3-benzyl-9,12,12-trimethyl-4,8,11,13,15-pentaoxa-3-azatetracyclo[7.6.0.02,6.010,14]pentadecane is sourced from PubChem (CID 10970083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).