(2S)-2-[(3,5,6-trimethoxyphenanthren-9-yl)methyl]pyrrolidine

C22H25NO3 — CID 71396682

IUPAC(2S)-2-[(3,5,6-trimethoxyphenanthren-9-yl)methyl]pyrrolidine
SMILESCOc1ccc2cc(C[C@@H]3CCCN3)c3ccc(OC)c(OC)c3c2c1
InChIInChI=1S/C22H25NO3/c1-24-17-7-6-14-11-15(12-16-5-4-10-23-16)18-8-9-20(25-2)22(26-3)21(18)19(14)13-17/h6-9,11,13,16,23H,4-5,10,12H2,1-3H3/t16-/m0/s1
InChIKeyXNUBWNDIAUSSJR-INIZCTEOSA-N
MW351.45 g/mol
LogP4.31
Rot. Bonds5

About (2S)-2-[(3,5,6-trimethoxyphenanthren-9-yl)methyl]pyrrolidine

(2S)-2-[(3,5,6-trimethoxyphenanthren-9-yl)methyl]pyrrolidine (PubChem CID 71396682) has the molecular formula C22H25NO3 and a molecular weight of 351.45 g/mol. Its IUPAC name is (2S)-2-[(3,5,6-trimethoxyphenanthren-9-yl)methyl]pyrrolidine.

Molecular Properties

Compound Name(2S)-2-[(3,5,6-trimethoxyphenanthren-9-yl)methyl]pyrrolidine
PubChem CID71396682
Molecular FormulaC22H25NO3
Molecular Weight351.45 g/mol
Exact Mass351.18
IUPAC Name(2S)-2-[(3,5,6-trimethoxyphenanthren-9-yl)methyl]pyrrolidine
SMILESCOc1ccc2cc(C[C@@H]3CCCN3)c3ccc(OC)c(OC)c3c2c1
InChIInChI=1S/C22H25NO3/c1-24-17-7-6-14-11-15(12-16-5-4-10-23-16)18-8-9-20(25-2)22(26-3)21(18)19(14)13-17/h6-9,11,13,16,23H,4-5,10,12H2,1-3H3/t16-/m0/s1
InChIKeyXNUBWNDIAUSSJR-INIZCTEOSA-N
XLogP4.31
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.45
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2S)-2-[(3,5,6-trimethoxyphenanthren-9-yl)methyl]pyrrolidine 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

2-[(2,3,5-trimethoxyphenyl)methyl]piperidine
CID 117417667
2-[(2,4-dimethoxyphenyl)methyl]piperidine
CID 62800646
2-[(2,3,6-trimethoxyphenyl)methyl]piperidine
CID 117417665
7-methoxy-1-(pyrrolidin-2-ylmethyl)isoquinoline
CID 116995296
2-[(3-chloro-2,5-dimethoxyphenyl)methyl]pyrrolidine
CID 117392691
2-[(2-fluoro-4-methoxyphenyl)methyl]pyrrolidine
CID 82612103
2-[(2,4-dimethoxy-3-methylsulfanylphenyl)methyl]pyrrolidine
CID 117422294
2-[(5-ethyl-2,3-dimethoxyphenyl)methyl]pyrrolidine
CID 117377118
2-[(2,4-dimethoxy-3-methylsulfanylphenyl)methyl]piperidine
CID 117451909
1-[4-methoxy-2-(pyrrolidin-2-ylmethyl)phenyl]pyrrolidine
CID 117405725
6-methoxy-1-(piperidin-2-ylmethyl)isoquinoline
CID 116995390
2-[(6-ethyl-2,3-dimethoxyphenyl)methyl]piperidine
CID 117413480

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(3,5,6-trimethoxyphenanthren-9-yl)methyl]pyrrolidine?
The IUPAC name of (2S)-2-[(3,5,6-trimethoxyphenanthren-9-yl)methyl]pyrrolidine (CID 71396682) is (2S)-2-[(3,5,6-trimethoxyphenanthren-9-yl)methyl]pyrrolidine.
What is the SMILES notation for (2S)-2-[(3,5,6-trimethoxyphenanthren-9-yl)methyl]pyrrolidine?
The canonical SMILES for (2S)-2-[(3,5,6-trimethoxyphenanthren-9-yl)methyl]pyrrolidine is COc1ccc2cc(C[C@@H]3CCCN3)c3ccc(OC)c(OC)c3c2c1.
What is the InChIKey of (2S)-2-[(3,5,6-trimethoxyphenanthren-9-yl)methyl]pyrrolidine?
The InChIKey is XNUBWNDIAUSSJR-INIZCTEOSA-N. The full InChI is InChI=1S/C22H25NO3/c1-24-17-7-6-14-11-15(12-16-5-4-10-23-16)18-8-9-20(25-2)22(26-3)21(18)19(14)13-17/h6-9,11,13,16,23H,4-5,10,12H2,1-3H3/t16-/m0/s1.
What are the key properties of (2S)-2-[(3,5,6-trimethoxyphenanthren-9-yl)methyl]pyrrolidine?
(2S)-2-[(3,5,6-trimethoxyphenanthren-9-yl)methyl]pyrrolidine has a molecular weight of 351.45 g/mol, XLogP of 4.31, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(3,5,6-trimethoxyphenanthren-9-yl)methyl]pyrrolidine is sourced from PubChem (CID 71396682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).