(1R,9S,10R)-17-[2-(1-methylpiperidin-4-yl)ethyl]-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-ol;sulfuric acid

C24H38N2O5S — CID 3047705

IUPAC(1R,9S,10R)-17-[2-(1-methylpiperidin-4-yl)ethyl]-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-ol;sulfuric acid
SMILESCN1CCC(CCN2CC[C@]34CCCC[C@H]3[C@@H]2Cc2ccc(O)cc24)CC1.O=S(=O)(O)O
InChIInChI=1S/C24H36N2O.H2O4S/c1-25-12-7-18(8-13-25)9-14-26-15-11-24-10-3-2-4-21(24)23(26)16-19-5-6-20(27)17-22(19)24;1-5(2,3)4/h5-6,17-18,21,23,27H,2-4,7-16H2,1H3;(H2,1,2,3,4)/t21-,23-,24+;/m0./s1
InChIKeyVUXURAAEUBMRKC-HQROKSDRSA-N
MW466.64 g/mol
LogP3.53
Rot. Bonds3

About (1R,9S,10R)-17-[2-(1-methylpiperidin-4-yl)ethyl]-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-ol;sulfuric acid

(1R,9S,10R)-17-[2-(1-methylpiperidin-4-yl)ethyl]-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-ol;sulfuric acid (PubChem CID 3047705) has the molecular formula C24H38N2O5S and a molecular weight of 466.64 g/mol. Its IUPAC name is (1R,9S,10R)-17-[2-(1-methylpiperidin-4-yl)ethyl]-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-ol;sulfuric acid.

Molecular Properties

Compound Name(1R,9S,10R)-17-[2-(1-methylpiperidin-4-yl)ethyl]-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-ol;sulfuric acid
PubChem CID3047705
Molecular FormulaC24H38N2O5S
Molecular Weight466.64 g/mol
Exact Mass466.25
IUPAC Name(1R,9S,10R)-17-[2-(1-methylpiperidin-4-yl)ethyl]-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-ol;sulfuric acid
SMILESCN1CCC(CCN2CC[C@]34CCCC[C@H]3[C@@H]2Cc2ccc(O)cc24)CC1.O=S(=O)(O)O
InChIInChI=1S/C24H36N2O.H2O4S/c1-25-12-7-18(8-13-25)9-14-26-15-11-24-10-3-2-4-21(24)23(26)16-19-5-6-20(27)17-22(19)24;1-5(2,3)4/h5-6,17-18,21,23,27H,2-4,7-16H2,1H3;(H2,1,2,3,4)/t21-,23-,24+;/m0./s1
InChIKeyVUXURAAEUBMRKC-HQROKSDRSA-N
XLogP3.53
TPSA101.31 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.64
LogP ≤ 53.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze (1R,9S,10R)-17-[2-(1-methylpiperidin-4-yl)ethyl]-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-ol;sulfuric acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,9S,10R)-17-[2-(1-methylpiperidin-4-yl)ethyl]-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-ol;sulfuric acid?
The IUPAC name of (1R,9S,10R)-17-[2-(1-methylpiperidin-4-yl)ethyl]-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-ol;sulfuric acid (CID 3047705) is (1R,9S,10R)-17-[2-(1-methylpiperidin-4-yl)ethyl]-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-ol;sulfuric acid.
What is the SMILES notation for (1R,9S,10R)-17-[2-(1-methylpiperidin-4-yl)ethyl]-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-ol;sulfuric acid?
The canonical SMILES for (1R,9S,10R)-17-[2-(1-methylpiperidin-4-yl)ethyl]-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-ol;sulfuric acid is CN1CCC(CCN2CC[C@]34CCCC[C@H]3[C@@H]2Cc2ccc(O)cc24)CC1.O=S(=O)(O)O.
What is the InChIKey of (1R,9S,10R)-17-[2-(1-methylpiperidin-4-yl)ethyl]-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-ol;sulfuric acid?
The InChIKey is VUXURAAEUBMRKC-HQROKSDRSA-N. The full InChI is InChI=1S/C24H36N2O.H2O4S/c1-25-12-7-18(8-13-25)9-14-26-15-11-24-10-3-2-4-21(24)23(26)16-19-5-6-20(27)17-22(19)24;1-5(2,3)4/h5-6,17-18,21,23,27H,2-4,7-16H2,1H3;(H2,1,2,3,4)/t21-,23-,24+;/m0./s1.
What are the key properties of (1R,9S,10R)-17-[2-(1-methylpiperidin-4-yl)ethyl]-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-ol;sulfuric acid?
(1R,9S,10R)-17-[2-(1-methylpiperidin-4-yl)ethyl]-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-ol;sulfuric acid has a molecular weight of 466.64 g/mol, XLogP of 3.53, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,9S,10R)-17-[2-(1-methylpiperidin-4-yl)ethyl]-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-ol;sulfuric acid is sourced from PubChem (CID 3047705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).