(1R)-17-(cyclobutylmethyl)-17-methyl-17-azoniatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4,10-diol

C22H32NO2+ — CID 154514281

IUPAC(1R)-17-(cyclobutylmethyl)-17-methyl-17-azoniatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4,10-diol
SMILESC[N+]1(CC2CCC2)CC[C@@]23CCCCC2(O)C1Cc1ccc(O)cc13
InChIInChI=1S/C22H31NO2/c1-23(15-16-5-4-6-16)12-11-21-9-2-3-10-22(21,25)20(23)13-17-7-8-18(24)14-19(17)21/h7-8,14,16,20,25H,2-6,9-13,15H2,1H3/p+1/t20?,21-,22?,23?/m1/s1
InChIKeyKTSQAHHGCQEHQT-YQEOXULRSA-O
MW342.50 g/mol
LogP3.51
Rot. Bonds2

About (1R)-17-(cyclobutylmethyl)-17-methyl-17-azoniatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4,10-diol

(1R)-17-(cyclobutylmethyl)-17-methyl-17-azoniatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4,10-diol (PubChem CID 154514281) has the molecular formula C22H32NO2+ and a molecular weight of 342.50 g/mol. Its IUPAC name is (1R)-17-(cyclobutylmethyl)-17-methyl-17-azoniatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4,10-diol.

Molecular Properties

Compound Name(1R)-17-(cyclobutylmethyl)-17-methyl-17-azoniatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4,10-diol
PubChem CID154514281
Molecular FormulaC22H32NO2+
Molecular Weight342.50 g/mol
Exact Mass342.24
IUPAC Name(1R)-17-(cyclobutylmethyl)-17-methyl-17-azoniatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4,10-diol
SMILESC[N+]1(CC2CCC2)CC[C@@]23CCCCC2(O)C1Cc1ccc(O)cc13
InChIInChI=1S/C22H31NO2/c1-23(15-16-5-4-6-16)12-11-21-9-2-3-10-22(21,25)20(23)13-17-7-8-18(24)14-19(17)21/h7-8,14,16,20,25H,2-6,9-13,15H2,1H3/p+1/t20?,21-,22?,23?/m1/s1
InChIKeyKTSQAHHGCQEHQT-YQEOXULRSA-O
XLogP3.51
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.50
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze (1R)-17-(cyclobutylmethyl)-17-methyl-17-azoniatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4,10-diol 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,9R,10S)-17-(cyclobutylmethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4,10-diol
CID 158543337
17-(cyclobutylmethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4,10-diol
CID 2487
(1R,9R,10S)-17-(cyclobutylmethyl)-3,10-dihydroxy-17-methyl-13-oxo-17-azoniatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4-carboxamide;yttrium
CID 159835418
(1R,17R)-17-(cyclopropylmethyl)-17-methyl-17-azoniatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-ol
CID 67680118
(1S,9R,10S)-16-(cyclopropylmethyl)-16-azatetracyclo[7.4.3.01,10.02,7]hexadeca-2(7),3,5-triene-4,10-diol
CID 129159382
(1S,9R,10S)-17-(cyclobutylmethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4,10-diol;2,3-dihydroxybutanedioic acid
CID 24840146
(4R,4aS,7aR,12bS)-3-(cyclobutylmethyl)-4a,9-dihydroxy-3-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-one
CID 25123782
17-prop-2-enyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4,10-diol
CID 21441705
(1S,9R,10S)-17-(cyclobutylmethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4,10-diol;(1S,9S,10S)-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-ol
CID 139330662
(4R,4aS,7aS,12bR)-3-(cyclopentylmethyl)-3-methyl-7-methylidene-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-4a,9-diol iodide
CID 68812613
(3R,4R,7aR,12bS)-3-(cyclopentylmethyl)-4a,9-dihydroxy-3-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-one iodide
CID 68958135
(4aS,12bS)-3-(cyclopropylmethyl)-3-methyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-4a,7,9-triol
CID 58380494

Frequently Asked Questions

What is the IUPAC name of (1R)-17-(cyclobutylmethyl)-17-methyl-17-azoniatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4,10-diol?
The IUPAC name of (1R)-17-(cyclobutylmethyl)-17-methyl-17-azoniatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4,10-diol (CID 154514281) is (1R)-17-(cyclobutylmethyl)-17-methyl-17-azoniatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4,10-diol.
What is the SMILES notation for (1R)-17-(cyclobutylmethyl)-17-methyl-17-azoniatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4,10-diol?
The canonical SMILES for (1R)-17-(cyclobutylmethyl)-17-methyl-17-azoniatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4,10-diol is C[N+]1(CC2CCC2)CC[C@@]23CCCCC2(O)C1Cc1ccc(O)cc13.
What is the InChIKey of (1R)-17-(cyclobutylmethyl)-17-methyl-17-azoniatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4,10-diol?
The InChIKey is KTSQAHHGCQEHQT-YQEOXULRSA-O. The full InChI is InChI=1S/C22H31NO2/c1-23(15-16-5-4-6-16)12-11-21-9-2-3-10-22(21,25)20(23)13-17-7-8-18(24)14-19(17)21/h7-8,14,16,20,25H,2-6,9-13,15H2,1H3/p+1/t20?,21-,22?,23?/m1/s1.
What are the key properties of (1R)-17-(cyclobutylmethyl)-17-methyl-17-azoniatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4,10-diol?
(1R)-17-(cyclobutylmethyl)-17-methyl-17-azoniatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4,10-diol has a molecular weight of 342.50 g/mol, XLogP of 3.51, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-17-(cyclobutylmethyl)-17-methyl-17-azoniatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4,10-diol is sourced from PubChem (CID 154514281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).