5-(8-iodo-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl)-2-methoxyphenol

C19H18INO2 — CID 17237717

IUPAC5-(8-iodo-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl)-2-methoxyphenol
SMILESCOc1ccc(C2Nc3ccc(I)cc3C3C=CCC32)cc1O
InChIInChI=1S/C19H18INO2/c1-23-18-8-5-11(9-17(18)22)19-14-4-2-3-13(14)15-10-12(20)6-7-16(15)21-19/h2-3,5-10,13-14,19,21-22H,4H2,1H3
InChIKeyBZABXAASPXVYCE-UHFFFAOYSA-N
MW419.26 g/mol
LogP4.83
Rot. Bonds2

About 5-(8-iodo-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl)-2-methoxyphenol

5-(8-iodo-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl)-2-methoxyphenol (PubChem CID 17237717) has the molecular formula C19H18INO2 and a molecular weight of 419.26 g/mol. Its IUPAC name is 5-(8-iodo-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl)-2-methoxyphenol.

Molecular Properties

Compound Name5-(8-iodo-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl)-2-methoxyphenol
PubChem CID17237717
Molecular FormulaC19H18INO2
Molecular Weight419.26 g/mol
Exact Mass419.04
IUPAC Name5-(8-iodo-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl)-2-methoxyphenol
SMILESCOc1ccc(C2Nc3ccc(I)cc3C3C=CCC32)cc1O
InChIInChI=1S/C19H18INO2/c1-23-18-8-5-11(9-17(18)22)19-14-4-2-3-13(14)15-10-12(20)6-7-16(15)21-19/h2-3,5-10,13-14,19,21-22H,4H2,1H3
InChIKeyBZABXAASPXVYCE-UHFFFAOYSA-N
XLogP4.83
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.26
LogP ≤ 54.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_alk_ene(51)', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(3aS,4R,9bR)-4-(3,4-dimethoxyphenyl)-8-iodo-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 124678052
4-(3-hydroxy-4-methoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carbonitrile
CID 17237716
5-[8-(diethylamino)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]-2-methoxyphenol
CID 17237706
4-(3-hydroxy-4-methoxyphenyl)-N-propan-2-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide
CID 17237767
[4-(3-hydroxy-4-methoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]-pyrrolidin-1-ylmethanone
CID 17237842
(3aS,4R,9bR)-8-iodo-4-(3-methoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 124678109
(3aS,4R,9bS)-8-iodo-4-(2-methoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 11904121
5-(7,9-dimethyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl)-2-methoxyphenol
CID 17237725
N-(4-ethoxyphenyl)-4-(3-hydroxy-4-methoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide
CID 17237753
4-(3,4-dimethoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylic acid
CID 2771381
(4S)-8-iodo-4-pyridin-4-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 21215782
4-(8-anilino-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl)-2-methoxyphenol
CID 17238203

Frequently Asked Questions

What is the IUPAC name of 5-(8-iodo-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl)-2-methoxyphenol?
The IUPAC name of 5-(8-iodo-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl)-2-methoxyphenol (CID 17237717) is 5-(8-iodo-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl)-2-methoxyphenol.
What is the SMILES notation for 5-(8-iodo-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl)-2-methoxyphenol?
The canonical SMILES for 5-(8-iodo-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl)-2-methoxyphenol is COc1ccc(C2Nc3ccc(I)cc3C3C=CCC32)cc1O.
What is the InChIKey of 5-(8-iodo-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl)-2-methoxyphenol?
The InChIKey is BZABXAASPXVYCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18INO2/c1-23-18-8-5-11(9-17(18)22)19-14-4-2-3-13(14)15-10-12(20)6-7-16(15)21-19/h2-3,5-10,13-14,19,21-22H,4H2,1H3.
What are the key properties of 5-(8-iodo-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl)-2-methoxyphenol?
5-(8-iodo-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl)-2-methoxyphenol has a molecular weight of 419.26 g/mol, XLogP of 4.83, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(8-iodo-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl)-2-methoxyphenol is sourced from PubChem (CID 17237717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).