[2-(iodomethyl)pyrrolidin-1-yl]-(2,3,6-trimethoxyphenanthren-9-yl)methanone

C23H24INO4 — CID 132597060

IUPAC[2-(iodomethyl)pyrrolidin-1-yl]-(2,3,6-trimethoxyphenanthren-9-yl)methanone
SMILESCOc1ccc2c(C(=O)N3CCCC3CI)cc3cc(OC)c(OC)cc3c2c1
InChIInChI=1S/C23H24INO4/c1-27-16-6-7-17-19(11-16)18-12-22(29-3)21(28-2)10-14(18)9-20(17)23(26)25-8-4-5-15(25)13-24/h6-7,9-12,15H,4-5,8,13H2,1-3H3
InChIKeyMZXYZRSMMGEYJE-UHFFFAOYSA-N
MW505.35 g/mol
LogP5.06
Rot. Bonds5

About [2-(iodomethyl)pyrrolidin-1-yl]-(2,3,6-trimethoxyphenanthren-9-yl)methanone

[2-(iodomethyl)pyrrolidin-1-yl]-(2,3,6-trimethoxyphenanthren-9-yl)methanone (PubChem CID 132597060) has the molecular formula C23H24INO4 and a molecular weight of 505.35 g/mol. Its IUPAC name is [2-(iodomethyl)pyrrolidin-1-yl]-(2,3,6-trimethoxyphenanthren-9-yl)methanone.

Molecular Properties

Compound Name[2-(iodomethyl)pyrrolidin-1-yl]-(2,3,6-trimethoxyphenanthren-9-yl)methanone
PubChem CID132597060
Molecular FormulaC23H24INO4
Molecular Weight505.35 g/mol
Exact Mass505.08
IUPAC Name[2-(iodomethyl)pyrrolidin-1-yl]-(2,3,6-trimethoxyphenanthren-9-yl)methanone
SMILESCOc1ccc2c(C(=O)N3CCCC3CI)cc3cc(OC)c(OC)cc3c2c1
InChIInChI=1S/C23H24INO4/c1-27-16-6-7-17-19(11-16)18-12-22(29-3)21(28-2)10-14(18)9-20(17)23(26)25-8-4-5-15(25)13-24/h6-7,9-12,15H,4-5,8,13H2,1-3H3
InChIKeyMZXYZRSMMGEYJE-UHFFFAOYSA-N
XLogP5.06
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.35
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze [2-(iodomethyl)pyrrolidin-1-yl]-(2,3,6-trimethoxyphenanthren-9-yl)methanone 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

(2S)-1-(2-methoxynaphtho[2,1-f][1,3]benzodioxole-5-carbonyl)pyrrolidine-2-carboxylic acid
CID 87762915
[2-(bromomethyl)piperidin-1-yl]-(2,5-dimethoxyphenyl)methanone
CID 80659468
[2-(3-aminopropyl)pyrrolidin-1-yl]-(2,5-dimethoxyphenyl)methanone
CID 63765380
[2-(bromomethyl)piperidin-1-yl]-(2,4-dimethoxyphenyl)methanone
CID 80659839
[2-(aminomethyl)piperidin-1-yl]-(2,4-dimethoxyphenyl)methanone;hydrochloride
CID 119467572
(2-amino-4-methoxyphenyl)-[2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 115413023
[2-(bromomethyl)pyrrolidin-1-yl]-(2-hydroxy-5-methoxyphenyl)methanone
CID 80678328
(2-amino-5-methoxyphenyl)-[2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 55138072
3-(2-ethylpyrrolidine-1-carbonyl)-6-methoxy-1H-quinolin-2-one
CID 166187773
[2-[(5-methoxy-2-methyl-1H-indol-3-yl)methyl]pyrrolidin-1-yl]-(2-methoxyphenyl)methanone
CID 84580768
[2-(2-chloroethyl)pyrrolidin-1-yl]-(2-hydroxy-5-methoxyphenyl)methanone
CID 112748279
[2-(aminomethyl)pyrrolidin-1-yl]-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methanone
CID 119633449

Frequently Asked Questions

What is the IUPAC name of [2-(iodomethyl)pyrrolidin-1-yl]-(2,3,6-trimethoxyphenanthren-9-yl)methanone?
The IUPAC name of [2-(iodomethyl)pyrrolidin-1-yl]-(2,3,6-trimethoxyphenanthren-9-yl)methanone (CID 132597060) is [2-(iodomethyl)pyrrolidin-1-yl]-(2,3,6-trimethoxyphenanthren-9-yl)methanone.
What is the SMILES notation for [2-(iodomethyl)pyrrolidin-1-yl]-(2,3,6-trimethoxyphenanthren-9-yl)methanone?
The canonical SMILES for [2-(iodomethyl)pyrrolidin-1-yl]-(2,3,6-trimethoxyphenanthren-9-yl)methanone is COc1ccc2c(C(=O)N3CCCC3CI)cc3cc(OC)c(OC)cc3c2c1.
What is the InChIKey of [2-(iodomethyl)pyrrolidin-1-yl]-(2,3,6-trimethoxyphenanthren-9-yl)methanone?
The InChIKey is MZXYZRSMMGEYJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24INO4/c1-27-16-6-7-17-19(11-16)18-12-22(29-3)21(28-2)10-14(18)9-20(17)23(26)25-8-4-5-15(25)13-24/h6-7,9-12,15H,4-5,8,13H2,1-3H3.
What are the key properties of [2-(iodomethyl)pyrrolidin-1-yl]-(2,3,6-trimethoxyphenanthren-9-yl)methanone?
[2-(iodomethyl)pyrrolidin-1-yl]-(2,3,6-trimethoxyphenanthren-9-yl)methanone has a molecular weight of 505.35 g/mol, XLogP of 5.06, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(iodomethyl)pyrrolidin-1-yl]-(2,3,6-trimethoxyphenanthren-9-yl)methanone is sourced from PubChem (CID 132597060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).