(3R)-1-(6-chloroquinolin-2-yl)-N-[(1R,2R)-1-(5-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]pyrrolidine-3-carboxamide

C29H32ClFN4O4 — CID 118058473

IUPAC(3R)-1-(6-chloroquinolin-2-yl)-N-[(1R,2R)-1-(5-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]pyrrolidine-3-carboxamide
SMILESO=C(N[C@H](CN1CCCC1)[C@H](O)c1cc(F)c2c(c1)OCCO2)[C@@H]1CCN(c2ccc3cc(Cl)ccc3n2)C1
InChIInChI=1S/C29H32ClFN4O4/c30-21-4-5-23-18(13-21)3-6-26(32-23)35-10-7-19(16-35)29(37)33-24(17-34-8-1-2-9-34)27(36)20-14-22(31)28-25(15-20)38-11-12-39-28/h3-6,13-15,19,24,27,36H,1-2,7-12,16-17H2,(H,33,37)/t19-,24-,27-/m1/s1
InChIKeyBZQROZVZQQOHSD-RMQVNJIYSA-N
MW555.05 g/mol
LogP3.94
Rot. Bonds7

About (3R)-1-(6-chloroquinolin-2-yl)-N-[(1R,2R)-1-(5-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]pyrrolidine-3-carboxamide

(3R)-1-(6-chloroquinolin-2-yl)-N-[(1R,2R)-1-(5-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]pyrrolidine-3-carboxamide (PubChem CID 118058473) has the molecular formula C29H32ClFN4O4 and a molecular weight of 555.05 g/mol. Its IUPAC name is (3R)-1-(6-chloroquinolin-2-yl)-N-[(1R,2R)-1-(5-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3R)-1-(6-chloroquinolin-2-yl)-N-[(1R,2R)-1-(5-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]pyrrolidine-3-carboxamide
PubChem CID118058473
Molecular FormulaC29H32ClFN4O4
Molecular Weight555.05 g/mol
Exact Mass554.21
IUPAC Name(3R)-1-(6-chloroquinolin-2-yl)-N-[(1R,2R)-1-(5-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]pyrrolidine-3-carboxamide
SMILESO=C(N[C@H](CN1CCCC1)[C@H](O)c1cc(F)c2c(c1)OCCO2)[C@@H]1CCN(c2ccc3cc(Cl)ccc3n2)C1
InChIInChI=1S/C29H32ClFN4O4/c30-21-4-5-23-18(13-21)3-6-26(32-23)35-10-7-19(16-35)29(37)33-24(17-34-8-1-2-9-34)27(36)20-14-22(31)28-25(15-20)38-11-12-39-28/h3-6,13-15,19,24,27,36H,1-2,7-12,16-17H2,(H,33,37)/t19-,24-,27-/m1/s1
InChIKeyBZQROZVZQQOHSD-RMQVNJIYSA-N
XLogP3.94
TPSA87.16 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.05
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (3R)-1-(6-chloroquinolin-2-yl)-N-[(1R,2R)-1-(5-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]pyrrolidine-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3R)-1-(6-chloroquinolin-2-yl)-N-[(1R,2R)-1-(5-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]pyrrolidine-3-carboxamide?
The IUPAC name of (3R)-1-(6-chloroquinolin-2-yl)-N-[(1R,2R)-1-(5-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]pyrrolidine-3-carboxamide (CID 118058473) is (3R)-1-(6-chloroquinolin-2-yl)-N-[(1R,2R)-1-(5-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]pyrrolidine-3-carboxamide.
What is the SMILES notation for (3R)-1-(6-chloroquinolin-2-yl)-N-[(1R,2R)-1-(5-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]pyrrolidine-3-carboxamide?
The canonical SMILES for (3R)-1-(6-chloroquinolin-2-yl)-N-[(1R,2R)-1-(5-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]pyrrolidine-3-carboxamide is O=C(N[C@H](CN1CCCC1)[C@H](O)c1cc(F)c2c(c1)OCCO2)[C@@H]1CCN(c2ccc3cc(Cl)ccc3n2)C1.
What is the InChIKey of (3R)-1-(6-chloroquinolin-2-yl)-N-[(1R,2R)-1-(5-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]pyrrolidine-3-carboxamide?
The InChIKey is BZQROZVZQQOHSD-RMQVNJIYSA-N. The full InChI is InChI=1S/C29H32ClFN4O4/c30-21-4-5-23-18(13-21)3-6-26(32-23)35-10-7-19(16-35)29(37)33-24(17-34-8-1-2-9-34)27(36)20-14-22(31)28-25(15-20)38-11-12-39-28/h3-6,13-15,19,24,27,36H,1-2,7-12,16-17H2,(H,33,37)/t19-,24-,27-/m1/s1.
What are the key properties of (3R)-1-(6-chloroquinolin-2-yl)-N-[(1R,2R)-1-(5-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]pyrrolidine-3-carboxamide?
(3R)-1-(6-chloroquinolin-2-yl)-N-[(1R,2R)-1-(5-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]pyrrolidine-3-carboxamide has a molecular weight of 555.05 g/mol, XLogP of 3.94, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-(6-chloroquinolin-2-yl)-N-[(1R,2R)-1-(5-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]pyrrolidine-3-carboxamide is sourced from PubChem (CID 118058473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).