(3S)-6'-methoxyspiro[1-azoniabicyclo[2.2.2]octane-3,1'-2,3,4,9-tetrahydropyrido[3,4-b]indol-2-ium]

C18H25N3O+2 — CID 7096824

IUPAC(3S)-6'-methoxyspiro[1-azoniabicyclo[2.2.2]octane-3,1'-2,3,4,9-tetrahydropyrido[3,4-b]indol-2-ium]
SMILESCOc1ccc2[nH]c3c(c2c1)CC[NH2+][C@@]31C[NH+]2CCC1CC2
InChIInChI=1S/C18H23N3O/c1-22-13-2-3-16-15(10-13)14-4-7-19-18(17(14)20-16)11-21-8-5-12(18)6-9-21/h2-3,10,12,19-20H,4-9,11H2,1H3/p+2/t18-/m1/s1
InChIKeyNMAMKPIFLTXWQZ-GOSISDBHSA-P
MW299.42 g/mol
LogP-0.20
Rot. Bonds1

About (3S)-6'-methoxyspiro[1-azoniabicyclo[2.2.2]octane-3,1'-2,3,4,9-tetrahydropyrido[3,4-b]indol-2-ium]

(3S)-6'-methoxyspiro[1-azoniabicyclo[2.2.2]octane-3,1'-2,3,4,9-tetrahydropyrido[3,4-b]indol-2-ium] (PubChem CID 7096824) has the molecular formula C18H25N3O+2 and a molecular weight of 299.42 g/mol. Its IUPAC name is (3S)-6'-methoxyspiro[1-azoniabicyclo[2.2.2]octane-3,1'-2,3,4,9-tetrahydropyrido[3,4-b]indol-2-ium].

Molecular Properties

Compound Name(3S)-6'-methoxyspiro[1-azoniabicyclo[2.2.2]octane-3,1'-2,3,4,9-tetrahydropyrido[3,4-b]indol-2-ium]
PubChem CID7096824
Molecular FormulaC18H25N3O+2
Molecular Weight299.42 g/mol
Exact Mass299.20
IUPAC Name(3S)-6'-methoxyspiro[1-azoniabicyclo[2.2.2]octane-3,1'-2,3,4,9-tetrahydropyrido[3,4-b]indol-2-ium]
SMILESCOc1ccc2[nH]c3c(c2c1)CC[NH2+][C@@]31C[NH+]2CCC1CC2
InChIInChI=1S/C18H23N3O/c1-22-13-2-3-16-15(10-13)14-4-7-19-18(17(14)20-16)11-21-8-5-12(18)6-9-21/h2-3,10,12,19-20H,4-9,11H2,1H3/p+2/t18-/m1/s1
InChIKeyNMAMKPIFLTXWQZ-GOSISDBHSA-P
XLogP-0.20
TPSA46.07 Ų
H-Bond Donors3
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.42
LogP ≤ 5-0.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 101

Analyze (3S)-6'-methoxyspiro[1-azoniabicyclo[2.2.2]octane-3,1'-2,3,4,9-tetrahydropyrido[3,4-b]indol-2-ium] with MolForge

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Launch Full Analysis

Related Compounds

6-methoxy-1-methyl-2,3,4,9-tetrahydrocarbazole-1-carboxylic acid
CID 84742547
6-methoxyspiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,1'-cyclopentane]
CID 17339270
(1R)-6-methoxy-1-(4-methoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium
CID 6955622
7-methoxy-3-nitroso-1,2,3,4-tetrahydrocyclopenta[b]indole
CID 54166241
(2R)-12-methoxy-2-methyl-5λ6-thia-6,16-diazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10(15),11,13-tetraene 5,5-dioxide
CID 134949218
6-methoxy-1-(4-methylphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium
CID 4746409
(1S)-6-methoxy-1'-(3-methylbutyl)spiro[2,3,4,9-tetrahydropyrido[3,4-b]indol-2-ium-1,3'-indole]-2'-one
CID 8016489
2-(6-methoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium-1-yl)acetate
CID 5215808
6-methoxy-3,3-dimethyl-1,2,4,9-tetrahydrocarbazole
CID 65335451
3-tert-butyl-6-methoxy-2,3,4,9-tetrahydro-1H-carbazole
CID 65335189
cyclobutyl-(6-methoxy-2-methylspiro[4,9-dihydro-3H-pyrido[3,4-b]indole-1,4'-piperidine]-1'-yl)methanone
CID 110197664
ethyl (1S)-2-(2-chloroacetyl)-6-methoxy-1-methyl-4,9-dihydro-3H-pyrido[3,4-b]indole-1-carboxylate
CID 42108608

Frequently Asked Questions

What is the IUPAC name of (3S)-6'-methoxyspiro[1-azoniabicyclo[2.2.2]octane-3,1'-2,3,4,9-tetrahydropyrido[3,4-b]indol-2-ium]?
The IUPAC name of (3S)-6'-methoxyspiro[1-azoniabicyclo[2.2.2]octane-3,1'-2,3,4,9-tetrahydropyrido[3,4-b]indol-2-ium] (CID 7096824) is (3S)-6'-methoxyspiro[1-azoniabicyclo[2.2.2]octane-3,1'-2,3,4,9-tetrahydropyrido[3,4-b]indol-2-ium].
What is the SMILES notation for (3S)-6'-methoxyspiro[1-azoniabicyclo[2.2.2]octane-3,1'-2,3,4,9-tetrahydropyrido[3,4-b]indol-2-ium]?
The canonical SMILES for (3S)-6'-methoxyspiro[1-azoniabicyclo[2.2.2]octane-3,1'-2,3,4,9-tetrahydropyrido[3,4-b]indol-2-ium] is COc1ccc2[nH]c3c(c2c1)CC[NH2+][C@@]31C[NH+]2CCC1CC2.
What is the InChIKey of (3S)-6'-methoxyspiro[1-azoniabicyclo[2.2.2]octane-3,1'-2,3,4,9-tetrahydropyrido[3,4-b]indol-2-ium]?
The InChIKey is NMAMKPIFLTXWQZ-GOSISDBHSA-P. The full InChI is InChI=1S/C18H23N3O/c1-22-13-2-3-16-15(10-13)14-4-7-19-18(17(14)20-16)11-21-8-5-12(18)6-9-21/h2-3,10,12,19-20H,4-9,11H2,1H3/p+2/t18-/m1/s1.
What are the key properties of (3S)-6'-methoxyspiro[1-azoniabicyclo[2.2.2]octane-3,1'-2,3,4,9-tetrahydropyrido[3,4-b]indol-2-ium]?
(3S)-6'-methoxyspiro[1-azoniabicyclo[2.2.2]octane-3,1'-2,3,4,9-tetrahydropyrido[3,4-b]indol-2-ium] has a molecular weight of 299.42 g/mol, XLogP of -0.20, 1 rotatable bonds, 3 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-6'-methoxyspiro[1-azoniabicyclo[2.2.2]octane-3,1'-2,3,4,9-tetrahydropyrido[3,4-b]indol-2-ium] is sourced from PubChem (CID 7096824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).