2-[2-[(3R)-3-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-(cyclopropylmethylsulfanyl)propyl]phenyl]propan-2-yl 2-(dipropylamino)acetate

C41H49ClN2O2S — CID 67221669

IUPAC2-[2-[(3R)-3-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-(cyclopropylmethylsulfanyl)propyl]phenyl]propan-2-yl 2-(dipropylamino)acetate
SMILESCCCN(CCC)CC(=O)OC(C)(C)c1ccccc1CC[C@@H](SCC1CC1)c1cccc(/C=C/c2ccc3ccc(Cl)cc3n2)c1
InChIInChI=1S/C41H49ClN2O2S/c1-5-24-44(25-6-2)28-40(45)46-41(3,4)37-13-8-7-11-32(37)19-23-39(47-29-31-14-15-31)34-12-9-10-30(26-34)16-21-36-22-18-33-17-20-35(42)27-38(33)43-36/h7-13,16-18,20-22,26-27,31,39H,5-6,14-15,19,23-25,28-29H2,1-4H3/b21-16+/t39-/m1/s1
InChIKeySEYVGZAMNDNBGE-CTDLKJMMSA-N
MW669.38 g/mol
LogP10.78
Rot. Bonds17

About 2-[2-[(3R)-3-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-(cyclopropylmethylsulfanyl)propyl]phenyl]propan-2-yl 2-(dipropylamino)acetate

2-[2-[(3R)-3-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-(cyclopropylmethylsulfanyl)propyl]phenyl]propan-2-yl 2-(dipropylamino)acetate (PubChem CID 67221669) has the molecular formula C41H49ClN2O2S and a molecular weight of 669.38 g/mol. Its IUPAC name is 2-[2-[(3R)-3-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-(cyclopropylmethylsulfanyl)propyl]phenyl]propan-2-yl 2-(dipropylamino)acetate.

Molecular Properties

Compound Name2-[2-[(3R)-3-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-(cyclopropylmethylsulfanyl)propyl]phenyl]propan-2-yl 2-(dipropylamino)acetate
PubChem CID67221669
Molecular FormulaC41H49ClN2O2S
Molecular Weight669.38 g/mol
Exact Mass668.32
IUPAC Name2-[2-[(3R)-3-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-(cyclopropylmethylsulfanyl)propyl]phenyl]propan-2-yl 2-(dipropylamino)acetate
SMILESCCCN(CCC)CC(=O)OC(C)(C)c1ccccc1CC[C@@H](SCC1CC1)c1cccc(/C=C/c2ccc3ccc(Cl)cc3n2)c1
InChIInChI=1S/C41H49ClN2O2S/c1-5-24-44(25-6-2)28-40(45)46-41(3,4)37-13-8-7-11-32(37)19-23-39(47-29-31-14-15-31)34-12-9-10-30(26-34)16-21-36-22-18-33-17-20-35(42)27-38(33)43-36/h7-13,16-18,20-22,26-27,31,39H,5-6,14-15,19,23-25,28-29H2,1-4H3/b21-16+/t39-/m1/s1
InChIKeySEYVGZAMNDNBGE-CTDLKJMMSA-N
XLogP10.78
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds17
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500669.38
LogP ≤ 510.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-[2-[(3R)-3-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-(cyclopropylmethylsulfanyl)propyl]phenyl]propan-2-yl 2-(dipropylamino)acetate 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 2-[2-[(3R)-3-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-(cyclopropylmethylsulfanyl)propyl]phenyl]propan-2-yl 2-(dipropylamino)acetate?
The IUPAC name of 2-[2-[(3R)-3-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-(cyclopropylmethylsulfanyl)propyl]phenyl]propan-2-yl 2-(dipropylamino)acetate (CID 67221669) is 2-[2-[(3R)-3-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-(cyclopropylmethylsulfanyl)propyl]phenyl]propan-2-yl 2-(dipropylamino)acetate.
What is the SMILES notation for 2-[2-[(3R)-3-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-(cyclopropylmethylsulfanyl)propyl]phenyl]propan-2-yl 2-(dipropylamino)acetate?
The canonical SMILES for 2-[2-[(3R)-3-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-(cyclopropylmethylsulfanyl)propyl]phenyl]propan-2-yl 2-(dipropylamino)acetate is CCCN(CCC)CC(=O)OC(C)(C)c1ccccc1CC[C@@H](SCC1CC1)c1cccc(/C=C/c2ccc3ccc(Cl)cc3n2)c1.
What is the InChIKey of 2-[2-[(3R)-3-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-(cyclopropylmethylsulfanyl)propyl]phenyl]propan-2-yl 2-(dipropylamino)acetate?
The InChIKey is SEYVGZAMNDNBGE-CTDLKJMMSA-N. The full InChI is InChI=1S/C41H49ClN2O2S/c1-5-24-44(25-6-2)28-40(45)46-41(3,4)37-13-8-7-11-32(37)19-23-39(47-29-31-14-15-31)34-12-9-10-30(26-34)16-21-36-22-18-33-17-20-35(42)27-38(33)43-36/h7-13,16-18,20-22,26-27,31,39H,5-6,14-15,19,23-25,28-29H2,1-4H3/b21-16+/t39-/m1/s1.
What are the key properties of 2-[2-[(3R)-3-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-(cyclopropylmethylsulfanyl)propyl]phenyl]propan-2-yl 2-(dipropylamino)acetate?
2-[2-[(3R)-3-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-(cyclopropylmethylsulfanyl)propyl]phenyl]propan-2-yl 2-(dipropylamino)acetate has a molecular weight of 669.38 g/mol, XLogP of 10.78, 17 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(3R)-3-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-(cyclopropylmethylsulfanyl)propyl]phenyl]propan-2-yl 2-(dipropylamino)acetate is sourced from PubChem (CID 67221669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).