(3S)-1-[[(3R)-4-amino-3-methyl-1,3-dihydrofuro[3,4-c]quinolin-8-yl]-hydroxymethyl]-3-[4-(trifluoromethyl)phenyl]pyrrolidin-3-ol

C24H24F3N3O3 — CID 167121922

IUPAC(3S)-1-[[(3R)-4-amino-3-methyl-1,3-dihydrofuro[3,4-c]quinolin-8-yl]-hydroxymethyl]-3-[4-(trifluoromethyl)phenyl]pyrrolidin-3-ol
SMILESC[C@H]1OCc2c1c(N)nc1ccc(C(O)N3CC[C@](O)(c4ccc(C(F)(F)F)cc4)C3)cc21
InChIInChI=1S/C24H24F3N3O3/c1-13-20-18(11-33-13)17-10-14(2-7-19(17)29-21(20)28)22(31)30-9-8-23(32,12-30)15-3-5-16(6-4-15)24(25,26)27/h2-7,10,13,22,31-32H,8-9,11-12H2,1H3,(H2,28,29)/t13-,22?,23-/m1/s1
InChIKeySEYBVWJNLINXAJ-OUUPQDGVSA-N
MW459.47 g/mol
LogP4.01
Rot. Bonds3

About (3S)-1-[[(3R)-4-amino-3-methyl-1,3-dihydrofuro[3,4-c]quinolin-8-yl]-hydroxymethyl]-3-[4-(trifluoromethyl)phenyl]pyrrolidin-3-ol

(3S)-1-[[(3R)-4-amino-3-methyl-1,3-dihydrofuro[3,4-c]quinolin-8-yl]-hydroxymethyl]-3-[4-(trifluoromethyl)phenyl]pyrrolidin-3-ol (PubChem CID 167121922) has the molecular formula C24H24F3N3O3 and a molecular weight of 459.47 g/mol. Its IUPAC name is (3S)-1-[[(3R)-4-amino-3-methyl-1,3-dihydrofuro[3,4-c]quinolin-8-yl]-hydroxymethyl]-3-[4-(trifluoromethyl)phenyl]pyrrolidin-3-ol.

Molecular Properties

Compound Name(3S)-1-[[(3R)-4-amino-3-methyl-1,3-dihydrofuro[3,4-c]quinolin-8-yl]-hydroxymethyl]-3-[4-(trifluoromethyl)phenyl]pyrrolidin-3-ol
PubChem CID167121922
Molecular FormulaC24H24F3N3O3
Molecular Weight459.47 g/mol
Exact Mass459.18
IUPAC Name(3S)-1-[[(3R)-4-amino-3-methyl-1,3-dihydrofuro[3,4-c]quinolin-8-yl]-hydroxymethyl]-3-[4-(trifluoromethyl)phenyl]pyrrolidin-3-ol
SMILESC[C@H]1OCc2c1c(N)nc1ccc(C(O)N3CC[C@](O)(c4ccc(C(F)(F)F)cc4)C3)cc21
InChIInChI=1S/C24H24F3N3O3/c1-13-20-18(11-33-13)17-10-14(2-7-19(17)29-21(20)28)22(31)30-9-8-23(32,12-30)15-3-5-16(6-4-15)24(25,26)27/h2-7,10,13,22,31-32H,8-9,11-12H2,1H3,(H2,28,29)/t13-,22?,23-/m1/s1
InChIKeySEYBVWJNLINXAJ-OUUPQDGVSA-N
XLogP4.01
TPSA91.84 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.47
LogP ≤ 54.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (3S)-1-[[(3R)-4-amino-3-methyl-1,3-dihydrofuro[3,4-c]quinolin-8-yl]-hydroxymethyl]-3-[4-(trifluoromethyl)phenyl]pyrrolidin-3-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S)-1-[[(3R)-4-amino-3-methyl-1,3-dihydrofuro[3,4-c]quinolin-8-yl]-hydroxymethyl]-3-[4-(trifluoromethyl)phenyl]pyrrolidin-3-ol?
The IUPAC name of (3S)-1-[[(3R)-4-amino-3-methyl-1,3-dihydrofuro[3,4-c]quinolin-8-yl]-hydroxymethyl]-3-[4-(trifluoromethyl)phenyl]pyrrolidin-3-ol (CID 167121922) is (3S)-1-[[(3R)-4-amino-3-methyl-1,3-dihydrofuro[3,4-c]quinolin-8-yl]-hydroxymethyl]-3-[4-(trifluoromethyl)phenyl]pyrrolidin-3-ol.
What is the SMILES notation for (3S)-1-[[(3R)-4-amino-3-methyl-1,3-dihydrofuro[3,4-c]quinolin-8-yl]-hydroxymethyl]-3-[4-(trifluoromethyl)phenyl]pyrrolidin-3-ol?
The canonical SMILES for (3S)-1-[[(3R)-4-amino-3-methyl-1,3-dihydrofuro[3,4-c]quinolin-8-yl]-hydroxymethyl]-3-[4-(trifluoromethyl)phenyl]pyrrolidin-3-ol is C[C@H]1OCc2c1c(N)nc1ccc(C(O)N3CC[C@](O)(c4ccc(C(F)(F)F)cc4)C3)cc21.
What is the InChIKey of (3S)-1-[[(3R)-4-amino-3-methyl-1,3-dihydrofuro[3,4-c]quinolin-8-yl]-hydroxymethyl]-3-[4-(trifluoromethyl)phenyl]pyrrolidin-3-ol?
The InChIKey is SEYBVWJNLINXAJ-OUUPQDGVSA-N. The full InChI is InChI=1S/C24H24F3N3O3/c1-13-20-18(11-33-13)17-10-14(2-7-19(17)29-21(20)28)22(31)30-9-8-23(32,12-30)15-3-5-16(6-4-15)24(25,26)27/h2-7,10,13,22,31-32H,8-9,11-12H2,1H3,(H2,28,29)/t13-,22?,23-/m1/s1.
What are the key properties of (3S)-1-[[(3R)-4-amino-3-methyl-1,3-dihydrofuro[3,4-c]quinolin-8-yl]-hydroxymethyl]-3-[4-(trifluoromethyl)phenyl]pyrrolidin-3-ol?
(3S)-1-[[(3R)-4-amino-3-methyl-1,3-dihydrofuro[3,4-c]quinolin-8-yl]-hydroxymethyl]-3-[4-(trifluoromethyl)phenyl]pyrrolidin-3-ol has a molecular weight of 459.47 g/mol, XLogP of 4.01, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[[(3R)-4-amino-3-methyl-1,3-dihydrofuro[3,4-c]quinolin-8-yl]-hydroxymethyl]-3-[4-(trifluoromethyl)phenyl]pyrrolidin-3-ol is sourced from PubChem (CID 167121922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).