(2R)-1-[(5R)-12-methyl-1-aza-4-azoniatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-4-yl]propan-2-ol

C18H25N2O+ — CID 7069242

IUPAC(2R)-1-[(5R)-12-methyl-1-aza-4-azoniatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-4-yl]propan-2-ol
SMILESCc1ccc2c(c1)c1c3n2CC[NH+](C[C@@H](C)O)[C@@H]3CCC1
InChIInChI=1S/C18H24N2O/c1-12-6-7-16-15(10-12)14-4-3-5-17-18(14)20(16)9-8-19(17)11-13(2)21/h6-7,10,13,17,21H,3-5,8-9,11H2,1-2H3/p+1/t13-,17-/m1/s1
InChIKeyDEOZQAROUMJIFA-CXAGYDPISA-O
MW285.41 g/mol
LogP1.61
Rot. Bonds2

About (2R)-1-[(5R)-12-methyl-1-aza-4-azoniatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-4-yl]propan-2-ol

(2R)-1-[(5R)-12-methyl-1-aza-4-azoniatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-4-yl]propan-2-ol (PubChem CID 7069242) has the molecular formula C18H25N2O+ and a molecular weight of 285.41 g/mol. Its IUPAC name is (2R)-1-[(5R)-12-methyl-1-aza-4-azoniatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-4-yl]propan-2-ol.

Molecular Properties

Compound Name(2R)-1-[(5R)-12-methyl-1-aza-4-azoniatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-4-yl]propan-2-ol
PubChem CID7069242
Molecular FormulaC18H25N2O+
Molecular Weight285.41 g/mol
Exact Mass285.20
IUPAC Name(2R)-1-[(5R)-12-methyl-1-aza-4-azoniatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-4-yl]propan-2-ol
SMILESCc1ccc2c(c1)c1c3n2CC[NH+](C[C@@H](C)O)[C@@H]3CCC1
InChIInChI=1S/C18H24N2O/c1-12-6-7-16-15(10-12)14-4-3-5-17-18(14)20(16)9-8-19(17)11-13(2)21/h6-7,10,13,17,21H,3-5,8-9,11H2,1-2H3/p+1/t13-,17-/m1/s1
InChIKeyDEOZQAROUMJIFA-CXAGYDPISA-O
XLogP1.61
TPSA29.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.41
LogP ≤ 51.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

Analyze (2R)-1-[(5R)-12-methyl-1-aza-4-azoniatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-4-yl]propan-2-ol with MolForge

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Related Compounds

1-(12-methyl-1-aza-4-azoniatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-4-yl)-3-pyrrolidin-1-ium-1-ylpropan-2-ol;dichloride;hydrate
CID 44656021
diethyl-[(2R)-2-hydroxy-3-[(5S)-12-methyl-1-aza-4-azoniatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-4-yl]propyl]azanium
CID 11861198
(5S)-14-methyl-6-(naphthalen-2-ylmethyl)-10-aza-6-azoniatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),11(16),12,14-tetraene
CID 7464007
2,6-dimethoxy-4-[[(5S)-14-methyl-10-aza-6-azoniatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),11(16),12,14-tetraen-6-yl]methyl]phenol
CID 7464016
[(2S)-3-[(5S)-12-cyclohexyl-1-aza-4-azoniatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-4-yl]-2-hydroxypropyl]-diethylazanium
CID 6569311
N-[(Z)-(4-methoxyphenyl)methylideneamino]-2-[(5S)-12-methyl-1-aza-4-azoniatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-4-yl]acetamide
CID 7376250
(5R)-14-methyl-6-[(2-nitrophenyl)methyl]-10-aza-6-azoniatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),11(16),12,14-tetraene
CID 7463969
N-[1-(4-bromophenyl)-2-[(5R)-12-methyl-1-aza-4-azoniatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-4-yl]ethenyl]hydroxylamine
CID 11862488
[(5S)-12-methyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-4-yl]methanesulfonic acid
CID 2246139
(5R)-4-benzyl-12-(methoxymethyl)-1-aza-4-azoniatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraene
CID 7047484
2-chloro-1-[(5S)-12-methyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-4-yl]ethanone
CID 712165
(5R)-12-methyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraene
CID 827442

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[(5R)-12-methyl-1-aza-4-azoniatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-4-yl]propan-2-ol?
The IUPAC name of (2R)-1-[(5R)-12-methyl-1-aza-4-azoniatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-4-yl]propan-2-ol (CID 7069242) is (2R)-1-[(5R)-12-methyl-1-aza-4-azoniatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-4-yl]propan-2-ol.
What is the SMILES notation for (2R)-1-[(5R)-12-methyl-1-aza-4-azoniatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-4-yl]propan-2-ol?
The canonical SMILES for (2R)-1-[(5R)-12-methyl-1-aza-4-azoniatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-4-yl]propan-2-ol is Cc1ccc2c(c1)c1c3n2CC[NH+](C[C@@H](C)O)[C@@H]3CCC1.
What is the InChIKey of (2R)-1-[(5R)-12-methyl-1-aza-4-azoniatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-4-yl]propan-2-ol?
The InChIKey is DEOZQAROUMJIFA-CXAGYDPISA-O. The full InChI is InChI=1S/C18H24N2O/c1-12-6-7-16-15(10-12)14-4-3-5-17-18(14)20(16)9-8-19(17)11-13(2)21/h6-7,10,13,17,21H,3-5,8-9,11H2,1-2H3/p+1/t13-,17-/m1/s1.
What are the key properties of (2R)-1-[(5R)-12-methyl-1-aza-4-azoniatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-4-yl]propan-2-ol?
(2R)-1-[(5R)-12-methyl-1-aza-4-azoniatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-4-yl]propan-2-ol has a molecular weight of 285.41 g/mol, XLogP of 1.61, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[(5R)-12-methyl-1-aza-4-azoniatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-4-yl]propan-2-ol is sourced from PubChem (CID 7069242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).