2-methyl-3-(3-pyrrolidin-1-ylpropoxy)-N-(2,2,2-trifluoroethyl)-7,8,9,10-tetrahydrophenanthridin-6-amine

C23H30F3N3O — CID 135194579

IUPAC2-methyl-3-(3-pyrrolidin-1-ylpropoxy)-N-(2,2,2-trifluoroethyl)-7,8,9,10-tetrahydrophenanthridin-6-amine
SMILESCc1cc2c3c(c(NCC(F)(F)F)nc2cc1OCCCN1CCCC1)CCCC3
InChIInChI=1S/C23H30F3N3O/c1-16-13-19-17-7-2-3-8-18(17)22(27-15-23(24,25)26)28-20(19)14-21(16)30-12-6-11-29-9-4-5-10-29/h13-14H,2-12,15H2,1H3,(H,27,28)
InChIKeyIZASDAJFZYBGJY-UHFFFAOYSA-N
MW421.51 g/mol
LogP5.26
Rot. Bonds7

About 2-methyl-3-(3-pyrrolidin-1-ylpropoxy)-N-(2,2,2-trifluoroethyl)-7,8,9,10-tetrahydrophenanthridin-6-amine

2-methyl-3-(3-pyrrolidin-1-ylpropoxy)-N-(2,2,2-trifluoroethyl)-7,8,9,10-tetrahydrophenanthridin-6-amine (PubChem CID 135194579) has the molecular formula C23H30F3N3O and a molecular weight of 421.51 g/mol. Its IUPAC name is 2-methyl-3-(3-pyrrolidin-1-ylpropoxy)-N-(2,2,2-trifluoroethyl)-7,8,9,10-tetrahydrophenanthridin-6-amine.

Molecular Properties

Compound Name2-methyl-3-(3-pyrrolidin-1-ylpropoxy)-N-(2,2,2-trifluoroethyl)-7,8,9,10-tetrahydrophenanthridin-6-amine
PubChem CID135194579
Molecular FormulaC23H30F3N3O
Molecular Weight421.51 g/mol
Exact Mass421.23
IUPAC Name2-methyl-3-(3-pyrrolidin-1-ylpropoxy)-N-(2,2,2-trifluoroethyl)-7,8,9,10-tetrahydrophenanthridin-6-amine
SMILESCc1cc2c3c(c(NCC(F)(F)F)nc2cc1OCCCN1CCCC1)CCCC3
InChIInChI=1S/C23H30F3N3O/c1-16-13-19-17-7-2-3-8-18(17)22(27-15-23(24,25)26)28-20(19)14-21(16)30-12-6-11-29-9-4-5-10-29/h13-14H,2-12,15H2,1H3,(H,27,28)
InChIKeyIZASDAJFZYBGJY-UHFFFAOYSA-N
XLogP5.26
TPSA37.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.51
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

8-methyl-4-pyrrolidin-1-yl-7-(3-pyrrolidin-1-ylpropoxy)-2,3-dihydro-1H-cyclopenta[c]quinoline
CID 135194523
N-(2-deuteriopropan-2-yl)-8-methyl-7-(3-pyrrolidin-1-ylpropoxy)-2,3-dihydro-1H-cyclopenta[c]quinolin-4-amine
CID 147534886
N-ethyl-8-methoxy-7-(3-pyrrolidin-1-ylpropoxy)-2,3-dihydro-1H-cyclopenta[c]quinolin-4-amine
CID 135185248
N-[(1R)-1-cyclobutylethyl]-8-methyl-7-(3-pyrrolidin-1-ylpropoxy)-2,3-dihydro-1H-cyclopenta[c]quinolin-4-amine
CID 135194635
N-ethyl-3,9-dimethyl-8-(3-pyrrolidin-1-ylpropoxy)-3,4-dihydro-1H-pyrano[4,3-c]quinolin-5-amine
CID 135194673
8-methoxy-N-(2-methylpropyl)-7-(3-pyrrolidin-1-ylpropoxy)-2,3-dihydro-1H-cyclopenta[c]quinolin-4-amine
CID 135185023
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-(1-methylcyclopropyl)-7-(3-pyrrolidin-1-ylpropoxy)-2,3-dihydro-1H-cyclopenta[c]quinolin-4-amine
CID 135185060
N,8-dimethyl-N-phenyl-7-(3-pyrrolidin-1-ylpropoxy)-2,3-dihydro-1H-cyclopenta[c]quinolin-4-amine
CID 135194580
N-[8-methoxy-7-(3-pyrrolidin-1-ylpropoxy)-2,3-dihydro-1H-cyclopenta[c]quinolin-4-yl]acetamide
CID 135185225
N-ethyl-9-methoxy-8-(3-pyrrolidin-1-ylpropoxy)-2,4-dihydro-1H-pyrano[3,4-c]quinolin-5-amine;formic acid
CID 135155495
8-methoxy-N-(3-methylcyclopentyl)-7-(3-pyrrolidin-1-ylpropoxy)-2,3-dihydro-1H-cyclopenta[c]quinolin-4-amine
CID 162054234

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-(3-pyrrolidin-1-ylpropoxy)-N-(2,2,2-trifluoroethyl)-7,8,9,10-tetrahydrophenanthridin-6-amine?
The IUPAC name of 2-methyl-3-(3-pyrrolidin-1-ylpropoxy)-N-(2,2,2-trifluoroethyl)-7,8,9,10-tetrahydrophenanthridin-6-amine (CID 135194579) is 2-methyl-3-(3-pyrrolidin-1-ylpropoxy)-N-(2,2,2-trifluoroethyl)-7,8,9,10-tetrahydrophenanthridin-6-amine.
What is the SMILES notation for 2-methyl-3-(3-pyrrolidin-1-ylpropoxy)-N-(2,2,2-trifluoroethyl)-7,8,9,10-tetrahydrophenanthridin-6-amine?
The canonical SMILES for 2-methyl-3-(3-pyrrolidin-1-ylpropoxy)-N-(2,2,2-trifluoroethyl)-7,8,9,10-tetrahydrophenanthridin-6-amine is Cc1cc2c3c(c(NCC(F)(F)F)nc2cc1OCCCN1CCCC1)CCCC3.
What is the InChIKey of 2-methyl-3-(3-pyrrolidin-1-ylpropoxy)-N-(2,2,2-trifluoroethyl)-7,8,9,10-tetrahydrophenanthridin-6-amine?
The InChIKey is IZASDAJFZYBGJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30F3N3O/c1-16-13-19-17-7-2-3-8-18(17)22(27-15-23(24,25)26)28-20(19)14-21(16)30-12-6-11-29-9-4-5-10-29/h13-14H,2-12,15H2,1H3,(H,27,28).
What are the key properties of 2-methyl-3-(3-pyrrolidin-1-ylpropoxy)-N-(2,2,2-trifluoroethyl)-7,8,9,10-tetrahydrophenanthridin-6-amine?
2-methyl-3-(3-pyrrolidin-1-ylpropoxy)-N-(2,2,2-trifluoroethyl)-7,8,9,10-tetrahydrophenanthridin-6-amine has a molecular weight of 421.51 g/mol, XLogP of 5.26, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-(3-pyrrolidin-1-ylpropoxy)-N-(2,2,2-trifluoroethyl)-7,8,9,10-tetrahydrophenanthridin-6-amine is sourced from PubChem (CID 135194579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).