(9R,10S)-10-hydroxy-16-methyl-16-azatetracyclo[7.4.3.01,10.02,7]hexadeca-2(7),3,5-triene-4-carboxylic acid

C17H21NO3 — CID 135196216

IUPAC(9R,10S)-10-hydroxy-16-methyl-16-azatetracyclo[7.4.3.01,10.02,7]hexadeca-2(7),3,5-triene-4-carboxylic acid
SMILESCN1CCC23CCC[C@@]2(O)[C@H]1Cc1ccc(C(=O)O)cc13
InChIInChI=1S/C17H21NO3/c1-18-8-7-16-5-2-6-17(16,21)14(18)10-11-3-4-12(15(19)20)9-13(11)16/h3-4,9,14,21H,2,5-8,10H2,1H3,(H,19,20)/t14-,16?,17-/m1/s1
InChIKeyKFWHFMZPUKMEFN-NZIKIWFDSA-N
MW287.36 g/mol
LogP1.80
Rot. Bonds1

About (9R,10S)-10-hydroxy-16-methyl-16-azatetracyclo[7.4.3.01,10.02,7]hexadeca-2(7),3,5-triene-4-carboxylic acid

(9R,10S)-10-hydroxy-16-methyl-16-azatetracyclo[7.4.3.01,10.02,7]hexadeca-2(7),3,5-triene-4-carboxylic acid (PubChem CID 135196216) has the molecular formula C17H21NO3 and a molecular weight of 287.36 g/mol. Its IUPAC name is (9R,10S)-10-hydroxy-16-methyl-16-azatetracyclo[7.4.3.01,10.02,7]hexadeca-2(7),3,5-triene-4-carboxylic acid.

Molecular Properties

Compound Name(9R,10S)-10-hydroxy-16-methyl-16-azatetracyclo[7.4.3.01,10.02,7]hexadeca-2(7),3,5-triene-4-carboxylic acid
PubChem CID135196216
Molecular FormulaC17H21NO3
Molecular Weight287.36 g/mol
Exact Mass287.15
IUPAC Name(9R,10S)-10-hydroxy-16-methyl-16-azatetracyclo[7.4.3.01,10.02,7]hexadeca-2(7),3,5-triene-4-carboxylic acid
SMILESCN1CCC23CCC[C@@]2(O)[C@H]1Cc1ccc(C(=O)O)cc13
InChIInChI=1S/C17H21NO3/c1-18-8-7-16-5-2-6-17(16,21)14(18)10-11-3-4-12(15(19)20)9-13(11)16/h3-4,9,14,21H,2,5-8,10H2,1H3,(H,19,20)/t14-,16?,17-/m1/s1
InChIKeyKFWHFMZPUKMEFN-NZIKIWFDSA-N
XLogP1.80
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (9R,10S)-10-hydroxy-16-methyl-16-azatetracyclo[7.4.3.01,10.02,7]hexadeca-2(7),3,5-triene-4-carboxylic acid?
The IUPAC name of (9R,10S)-10-hydroxy-16-methyl-16-azatetracyclo[7.4.3.01,10.02,7]hexadeca-2(7),3,5-triene-4-carboxylic acid (CID 135196216) is (9R,10S)-10-hydroxy-16-methyl-16-azatetracyclo[7.4.3.01,10.02,7]hexadeca-2(7),3,5-triene-4-carboxylic acid.
What is the SMILES notation for (9R,10S)-10-hydroxy-16-methyl-16-azatetracyclo[7.4.3.01,10.02,7]hexadeca-2(7),3,5-triene-4-carboxylic acid?
The canonical SMILES for (9R,10S)-10-hydroxy-16-methyl-16-azatetracyclo[7.4.3.01,10.02,7]hexadeca-2(7),3,5-triene-4-carboxylic acid is CN1CCC23CCC[C@@]2(O)[C@H]1Cc1ccc(C(=O)O)cc13.
What is the InChIKey of (9R,10S)-10-hydroxy-16-methyl-16-azatetracyclo[7.4.3.01,10.02,7]hexadeca-2(7),3,5-triene-4-carboxylic acid?
The InChIKey is KFWHFMZPUKMEFN-NZIKIWFDSA-N. The full InChI is InChI=1S/C17H21NO3/c1-18-8-7-16-5-2-6-17(16,21)14(18)10-11-3-4-12(15(19)20)9-13(11)16/h3-4,9,14,21H,2,5-8,10H2,1H3,(H,19,20)/t14-,16?,17-/m1/s1.
What are the key properties of (9R,10S)-10-hydroxy-16-methyl-16-azatetracyclo[7.4.3.01,10.02,7]hexadeca-2(7),3,5-triene-4-carboxylic acid?
(9R,10S)-10-hydroxy-16-methyl-16-azatetracyclo[7.4.3.01,10.02,7]hexadeca-2(7),3,5-triene-4-carboxylic acid has a molecular weight of 287.36 g/mol, XLogP of 1.80, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (9R,10S)-10-hydroxy-16-methyl-16-azatetracyclo[7.4.3.01,10.02,7]hexadeca-2(7),3,5-triene-4-carboxylic acid is sourced from PubChem (CID 135196216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).