(3S)-1-(3-fluoropropyl)-N-[4-methyl-4-[(5R,7R)-7-methyl-6-(2,2,2-trifluoroethyl)-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]cyclohexa-1,5-dien-1-yl]pyrrolidin-3-amine

C27H35F4N3O2 — CID 170264884

IUPAC(3S)-1-(3-fluoropropyl)-N-[4-methyl-4-[(5R,7R)-7-methyl-6-(2,2,2-trifluoroethyl)-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]cyclohexa-1,5-dien-1-yl]pyrrolidin-3-amine
SMILESC[C@@H]1Cc2cc3c(cc2[C@@H](C2(C)C=CC(N[C@H]4CCN(CCCF)C4)=CC2)N1CC(F)(F)F)OCO3
InChIInChI=1S/C27H35F4N3O2/c1-18-12-19-13-23-24(36-17-35-23)14-22(19)25(34(18)16-27(29,30)31)26(2)7-4-20(5-8-26)32-21-6-11-33(15-21)10-3-9-28/h4-5,7,13-14,18,21,25,32H,3,6,8-12,15-17H2,1-2H3/t18-,21+,25+,26?/m1/s1
InChIKeyODARDZFVAAYJJF-FYNQSHLISA-N
MW509.59 g/mol
LogP5.14
Rot. Bonds7

About (3S)-1-(3-fluoropropyl)-N-[4-methyl-4-[(5R,7R)-7-methyl-6-(2,2,2-trifluoroethyl)-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]cyclohexa-1,5-dien-1-yl]pyrrolidin-3-amine

(3S)-1-(3-fluoropropyl)-N-[4-methyl-4-[(5R,7R)-7-methyl-6-(2,2,2-trifluoroethyl)-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]cyclohexa-1,5-dien-1-yl]pyrrolidin-3-amine (PubChem CID 170264884) has the molecular formula C27H35F4N3O2 and a molecular weight of 509.59 g/mol. Its IUPAC name is (3S)-1-(3-fluoropropyl)-N-[4-methyl-4-[(5R,7R)-7-methyl-6-(2,2,2-trifluoroethyl)-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]cyclohexa-1,5-dien-1-yl]pyrrolidin-3-amine.

Molecular Properties

Compound Name(3S)-1-(3-fluoropropyl)-N-[4-methyl-4-[(5R,7R)-7-methyl-6-(2,2,2-trifluoroethyl)-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]cyclohexa-1,5-dien-1-yl]pyrrolidin-3-amine
PubChem CID170264884
Molecular FormulaC27H35F4N3O2
Molecular Weight509.59 g/mol
Exact Mass509.27
IUPAC Name(3S)-1-(3-fluoropropyl)-N-[4-methyl-4-[(5R,7R)-7-methyl-6-(2,2,2-trifluoroethyl)-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]cyclohexa-1,5-dien-1-yl]pyrrolidin-3-amine
SMILESC[C@@H]1Cc2cc3c(cc2[C@@H](C2(C)C=CC(N[C@H]4CCN(CCCF)C4)=CC2)N1CC(F)(F)F)OCO3
InChIInChI=1S/C27H35F4N3O2/c1-18-12-19-13-23-24(36-17-35-23)14-22(19)25(34(18)16-27(29,30)31)26(2)7-4-20(5-8-26)32-21-6-11-33(15-21)10-3-9-28/h4-5,7,13-14,18,21,25,32H,3,6,8-12,15-17H2,1-2H3/t18-,21+,25+,26?/m1/s1
InChIKeyODARDZFVAAYJJF-FYNQSHLISA-N
XLogP5.14
TPSA36.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.59
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (3S)-1-(3-fluoropropyl)-N-[4-methyl-4-[(5R,7R)-7-methyl-6-(2,2,2-trifluoroethyl)-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]cyclohexa-1,5-dien-1-yl]pyrrolidin-3-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S)-1-(3-fluoropropyl)-N-[4-methyl-4-[(5R,7R)-7-methyl-6-(2,2,2-trifluoroethyl)-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]cyclohexa-1,5-dien-1-yl]pyrrolidin-3-amine?
The IUPAC name of (3S)-1-(3-fluoropropyl)-N-[4-methyl-4-[(5R,7R)-7-methyl-6-(2,2,2-trifluoroethyl)-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]cyclohexa-1,5-dien-1-yl]pyrrolidin-3-amine (CID 170264884) is (3S)-1-(3-fluoropropyl)-N-[4-methyl-4-[(5R,7R)-7-methyl-6-(2,2,2-trifluoroethyl)-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]cyclohexa-1,5-dien-1-yl]pyrrolidin-3-amine.
What is the SMILES notation for (3S)-1-(3-fluoropropyl)-N-[4-methyl-4-[(5R,7R)-7-methyl-6-(2,2,2-trifluoroethyl)-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]cyclohexa-1,5-dien-1-yl]pyrrolidin-3-amine?
The canonical SMILES for (3S)-1-(3-fluoropropyl)-N-[4-methyl-4-[(5R,7R)-7-methyl-6-(2,2,2-trifluoroethyl)-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]cyclohexa-1,5-dien-1-yl]pyrrolidin-3-amine is C[C@@H]1Cc2cc3c(cc2[C@@H](C2(C)C=CC(N[C@H]4CCN(CCCF)C4)=CC2)N1CC(F)(F)F)OCO3.
What is the InChIKey of (3S)-1-(3-fluoropropyl)-N-[4-methyl-4-[(5R,7R)-7-methyl-6-(2,2,2-trifluoroethyl)-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]cyclohexa-1,5-dien-1-yl]pyrrolidin-3-amine?
The InChIKey is ODARDZFVAAYJJF-FYNQSHLISA-N. The full InChI is InChI=1S/C27H35F4N3O2/c1-18-12-19-13-23-24(36-17-35-23)14-22(19)25(34(18)16-27(29,30)31)26(2)7-4-20(5-8-26)32-21-6-11-33(15-21)10-3-9-28/h4-5,7,13-14,18,21,25,32H,3,6,8-12,15-17H2,1-2H3/t18-,21+,25+,26?/m1/s1.
What are the key properties of (3S)-1-(3-fluoropropyl)-N-[4-methyl-4-[(5R,7R)-7-methyl-6-(2,2,2-trifluoroethyl)-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]cyclohexa-1,5-dien-1-yl]pyrrolidin-3-amine?
(3S)-1-(3-fluoropropyl)-N-[4-methyl-4-[(5R,7R)-7-methyl-6-(2,2,2-trifluoroethyl)-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]cyclohexa-1,5-dien-1-yl]pyrrolidin-3-amine has a molecular weight of 509.59 g/mol, XLogP of 5.14, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(3-fluoropropyl)-N-[4-methyl-4-[(5R,7R)-7-methyl-6-(2,2,2-trifluoroethyl)-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]cyclohexa-1,5-dien-1-yl]pyrrolidin-3-amine is sourced from PubChem (CID 170264884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).