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

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Related Compounds

Montelukast
CID 5281040
Montelukast Sodium
CID 23663996
Montelukast, (S)-
CID 6540473
Montelukast(1-)
CID 24771777
4-[(1R)-1-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]sulfanyl-3,3-dimethylbutanoic acid
CID 10099896
(1-(((1-(3-(2-(7-Chloroquinolin-2-yl)ethenyl)phenyl)-3-(2-(2-hydroxypropan-2-yl)phenyl)propyl)sulfanyl)methyl)cyclopropyl)acetic acid
CID 4248
Montelukast sulfoxide
CID 15297728
2-[1-[[1-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]sulfanylmethyl]cyclopropyl]acetic acid
CID 5284590
3-{(R)-1-{3-[(E)-2-(7-Chloro-quinolin-2-yl)-vinyl]-phenyl}-3-[2-(1-hydroxy-1-methyl-ethyl)-phenyl]-propylsulfanyl}-3-methyl-butyric acid
CID 9985552
3-[(1R)-1-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]sulfanylbutanoic acid
CID 10076489
(S)-2-{(R)-1-{3-[(E)-2-(7-Chloro-quinolin-2-yl)-vinyl]-phenyl}-3-[2-(1-hydroxy-1-methyl-ethyl)-phenyl]-propylsulfanylmethyl}-butyric acid
CID 15236851
(S)-3-{(R)-1-{3-[(E)-2-(7-Chloro-quinolin-2-yl)-vinyl]-phenyl}-3-[2-(1-hydroxy-1-methyl-ethyl)-phenyl]-propylsulfanyl}-butyric acid
CID 15859376

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).