2-methoxy-3-(3-pyrrolidin-1-ylpropoxy)-7,8,9,10-tetrahydrophenanthridine;2,2,2-trifluoroacetic acid

C23H29F3N2O4 — CID 135185236

IUPAC2-methoxy-3-(3-pyrrolidin-1-ylpropoxy)-7,8,9,10-tetrahydrophenanthridine;2,2,2-trifluoroacetic acid
SMILESCOc1cc2c3c(cnc2cc1OCCCN1CCCC1)CCCC3.O=C(O)C(F)(F)F
InChIInChI=1S/C21H28N2O2.C2HF3O2/c1-24-20-13-18-17-8-3-2-7-16(17)15-22-19(18)14-21(20)25-12-6-11-23-9-4-5-10-23;3-2(4,5)1(6)7/h13-15H,2-12H2,1H3;(H,6,7)
InChIKeyOZXMYZSGNXZQEW-UHFFFAOYSA-N
MW454.49 g/mol
LogP4.62
Rot. Bonds6

About 2-methoxy-3-(3-pyrrolidin-1-ylpropoxy)-7,8,9,10-tetrahydrophenanthridine;2,2,2-trifluoroacetic acid

2-methoxy-3-(3-pyrrolidin-1-ylpropoxy)-7,8,9,10-tetrahydrophenanthridine;2,2,2-trifluoroacetic acid (PubChem CID 135185236) has the molecular formula C23H29F3N2O4 and a molecular weight of 454.49 g/mol. Its IUPAC name is 2-methoxy-3-(3-pyrrolidin-1-ylpropoxy)-7,8,9,10-tetrahydrophenanthridine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-methoxy-3-(3-pyrrolidin-1-ylpropoxy)-7,8,9,10-tetrahydrophenanthridine;2,2,2-trifluoroacetic acid
PubChem CID135185236
Molecular FormulaC23H29F3N2O4
Molecular Weight454.49 g/mol
Exact Mass454.21
IUPAC Name2-methoxy-3-(3-pyrrolidin-1-ylpropoxy)-7,8,9,10-tetrahydrophenanthridine;2,2,2-trifluoroacetic acid
SMILESCOc1cc2c3c(cnc2cc1OCCCN1CCCC1)CCCC3.O=C(O)C(F)(F)F
InChIInChI=1S/C21H28N2O2.C2HF3O2/c1-24-20-13-18-17-8-3-2-7-16(17)15-22-19(18)14-21(20)25-12-6-11-23-9-4-5-10-23;3-2(4,5)1(6)7/h13-15H,2-12H2,1H3;(H,6,7)
InChIKeyOZXMYZSGNXZQEW-UHFFFAOYSA-N
XLogP4.62
TPSA71.89 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.49
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

8-methoxy-7-(3-pyrrolidin-1-ylpropoxy)-2,3-dihydro-1H-cyclopenta[c]quinoline
CID 135155449
7-methoxy-N-methyl-6-(3-pyrrolidin-1-ylpropoxy)-1,2,3,4-tetrahydroacridin-9-amine;2,2,2-trifluoroacetic acid
CID 130345766
8-methoxy-N-(2-methylpropyl)-7-(3-pyrrolidin-1-ylpropoxy)-2,3-dihydro-1H-cyclopenta[c]quinolin-4-amine;2,2,2-trifluoroacetic acid
CID 135185022
8-methoxy-N-methyl-N-phenyl-7-(3-pyrrolidin-1-ylpropoxy)-2,3-dihydro-1H-cyclopenta[c]quinolin-4-amine;2,2,2-trifluoroacetic acid
CID 135185202
6-cyclopropyl-10-methoxy-9-(3-pyrrolidin-1-ylpropoxy)-2,3,4,5-tetrahydro-1H-azepino[3,2-c]quinoline;2,2,2-trifluoroacetic acid
CID 135185045
6-cyclopentyl-10-methoxy-9-(3-pyrrolidin-1-ylpropoxy)-2,3,4,5-tetrahydro-1H-azepino[3,2-c]quinoline;2,2,2-trifluoroacetic acid
CID 135185132
N-[8-methoxy-7-(3-pyrrolidin-1-ylpropoxy)-2,3-dihydro-1H-cyclopenta[c]quinolin-4-yl]acetamide
CID 135185225
6-methoxy-4-methyl-7-(3-pyrrolidin-1-ylpropoxy)quinoline-3-carbonitrile
CID 69171695
4-[3-fluoro-6-methoxy-7-(3-piperidin-1-ylpropoxy)quinolin-4-yl]piperazine-1-carboxylic acid
CID 22284823
4-[[7-methoxy-6-(3-pyrrolidin-1-ylpropoxy)-2,3-dihydro-1H-cyclopenta[b]quinolin-9-yl]amino]pyrrolidin-2-one;2,2,2-trifluoroacetic acid
CID 130345867
N-butan-2-yl-2-methoxy-3-(3-pyrrolidin-1-ylpropoxy)acridin-9-amine;2,2,2-trifluoroacetic acid
CID 137479063
N-[(2S)-butan-2-yl]-2-methoxy-3-(3-pyrrolidin-1-ylpropoxy)acridin-9-amine;2,2,2-trifluoroacetic acid
CID 130345832

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-3-(3-pyrrolidin-1-ylpropoxy)-7,8,9,10-tetrahydrophenanthridine;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-methoxy-3-(3-pyrrolidin-1-ylpropoxy)-7,8,9,10-tetrahydrophenanthridine;2,2,2-trifluoroacetic acid (CID 135185236) is 2-methoxy-3-(3-pyrrolidin-1-ylpropoxy)-7,8,9,10-tetrahydrophenanthridine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-methoxy-3-(3-pyrrolidin-1-ylpropoxy)-7,8,9,10-tetrahydrophenanthridine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-methoxy-3-(3-pyrrolidin-1-ylpropoxy)-7,8,9,10-tetrahydrophenanthridine;2,2,2-trifluoroacetic acid is COc1cc2c3c(cnc2cc1OCCCN1CCCC1)CCCC3.O=C(O)C(F)(F)F.
What is the InChIKey of 2-methoxy-3-(3-pyrrolidin-1-ylpropoxy)-7,8,9,10-tetrahydrophenanthridine;2,2,2-trifluoroacetic acid?
The InChIKey is OZXMYZSGNXZQEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O2.C2HF3O2/c1-24-20-13-18-17-8-3-2-7-16(17)15-22-19(18)14-21(20)25-12-6-11-23-9-4-5-10-23;3-2(4,5)1(6)7/h13-15H,2-12H2,1H3;(H,6,7).
What are the key properties of 2-methoxy-3-(3-pyrrolidin-1-ylpropoxy)-7,8,9,10-tetrahydrophenanthridine;2,2,2-trifluoroacetic acid?
2-methoxy-3-(3-pyrrolidin-1-ylpropoxy)-7,8,9,10-tetrahydrophenanthridine;2,2,2-trifluoroacetic acid has a molecular weight of 454.49 g/mol, XLogP of 4.62, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-3-(3-pyrrolidin-1-ylpropoxy)-7,8,9,10-tetrahydrophenanthridine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 135185236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).