2-[1-[[(1R)-1-[3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]sulfanylmethyl]cyclopropyl]acetic acid;1-[(4-methylphenyl)-phenylmethyl]piperazine

C53H58ClN3O3S — CID 67421818

IUPAC2-[1-[[(1R)-1-[3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]sulfanylmethyl]cyclopropyl]acetic acid;1-[(4-methylphenyl)-phenylmethyl]piperazine
SMILESCC(C)(O)c1ccccc1CC[C@@H](SCC1(CC(=O)O)CC1)c1cccc(C=Cc2ccc3ccc(Cl)cc3n2)c1.Cc1ccc(C(c2ccccc2)N2CCNCC2)cc1
InChIInChI=1S/C35H36ClNO3S.C18H22N2/c1-34(2,40)30-9-4-3-7-25(30)13-17-32(41-23-35(18-19-35)22-33(38)39)27-8-5-6-24(20-27)10-15-29-16-12-26-11-14-28(36)21-31(26)37-29;1-15-7-9-17(10-8-15)18(16-5-3-2-4-6-16)20-13-11-19-12-14-20/h3-12,14-16,20-21,32,40H,13,17-19,22-23H2,1-2H3,(H,38,39);2-10,18-19H,11-14H2,1H3/t32-;/m1./s1
InChIKeyHVMZLEWSMUKMEP-RYWNGCACSA-N
MW852.58 g/mol
LogP11.94
Rot. Bonds15

About 2-[1-[[(1R)-1-[3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]sulfanylmethyl]cyclopropyl]acetic acid;1-[(4-methylphenyl)-phenylmethyl]piperazine

2-[1-[[(1R)-1-[3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]sulfanylmethyl]cyclopropyl]acetic acid;1-[(4-methylphenyl)-phenylmethyl]piperazine (PubChem CID 67421818) has the molecular formula C53H58ClN3O3S and a molecular weight of 852.58 g/mol. Its IUPAC name is 2-[1-[[(1R)-1-[3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]sulfanylmethyl]cyclopropyl]acetic acid;1-[(4-methylphenyl)-phenylmethyl]piperazine.

Molecular Properties

Compound Name2-[1-[[(1R)-1-[3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]sulfanylmethyl]cyclopropyl]acetic acid;1-[(4-methylphenyl)-phenylmethyl]piperazine
PubChem CID67421818
Molecular FormulaC53H58ClN3O3S
Molecular Weight852.58 g/mol
Exact Mass851.39
IUPAC Name2-[1-[[(1R)-1-[3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]sulfanylmethyl]cyclopropyl]acetic acid;1-[(4-methylphenyl)-phenylmethyl]piperazine
SMILESCC(C)(O)c1ccccc1CC[C@@H](SCC1(CC(=O)O)CC1)c1cccc(C=Cc2ccc3ccc(Cl)cc3n2)c1.Cc1ccc(C(c2ccccc2)N2CCNCC2)cc1
InChIInChI=1S/C35H36ClNO3S.C18H22N2/c1-34(2,40)30-9-4-3-7-25(30)13-17-32(41-23-35(18-19-35)22-33(38)39)27-8-5-6-24(20-27)10-15-29-16-12-26-11-14-28(36)21-31(26)37-29;1-15-7-9-17(10-8-15)18(16-5-3-2-4-6-16)20-13-11-19-12-14-20/h3-12,14-16,20-21,32,40H,13,17-19,22-23H2,1-2H3,(H,38,39);2-10,18-19H,11-14H2,1H3/t32-;/m1./s1
InChIKeyHVMZLEWSMUKMEP-RYWNGCACSA-N
XLogP11.94
TPSA85.69 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500852.58
LogP ≤ 511.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 2-[1-[[(1R)-1-[3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]sulfanylmethyl]cyclopropyl]acetic acid;1-[(4-methylphenyl)-phenylmethyl]piperazine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[[(1R)-1-[3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]sulfanylmethyl]cyclopropyl]acetic acid;1-[(4-methylphenyl)-phenylmethyl]piperazine?
The IUPAC name of 2-[1-[[(1R)-1-[3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]sulfanylmethyl]cyclopropyl]acetic acid;1-[(4-methylphenyl)-phenylmethyl]piperazine (CID 67421818) is 2-[1-[[(1R)-1-[3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]sulfanylmethyl]cyclopropyl]acetic acid;1-[(4-methylphenyl)-phenylmethyl]piperazine.
What is the SMILES notation for 2-[1-[[(1R)-1-[3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]sulfanylmethyl]cyclopropyl]acetic acid;1-[(4-methylphenyl)-phenylmethyl]piperazine?
The canonical SMILES for 2-[1-[[(1R)-1-[3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]sulfanylmethyl]cyclopropyl]acetic acid;1-[(4-methylphenyl)-phenylmethyl]piperazine is CC(C)(O)c1ccccc1CC[C@@H](SCC1(CC(=O)O)CC1)c1cccc(C=Cc2ccc3ccc(Cl)cc3n2)c1.Cc1ccc(C(c2ccccc2)N2CCNCC2)cc1.
What is the InChIKey of 2-[1-[[(1R)-1-[3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]sulfanylmethyl]cyclopropyl]acetic acid;1-[(4-methylphenyl)-phenylmethyl]piperazine?
The InChIKey is HVMZLEWSMUKMEP-RYWNGCACSA-N. The full InChI is InChI=1S/C35H36ClNO3S.C18H22N2/c1-34(2,40)30-9-4-3-7-25(30)13-17-32(41-23-35(18-19-35)22-33(38)39)27-8-5-6-24(20-27)10-15-29-16-12-26-11-14-28(36)21-31(26)37-29;1-15-7-9-17(10-8-15)18(16-5-3-2-4-6-16)20-13-11-19-12-14-20/h3-12,14-16,20-21,32,40H,13,17-19,22-23H2,1-2H3,(H,38,39);2-10,18-19H,11-14H2,1H3/t32-;/m1./s1.
What are the key properties of 2-[1-[[(1R)-1-[3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]sulfanylmethyl]cyclopropyl]acetic acid;1-[(4-methylphenyl)-phenylmethyl]piperazine?
2-[1-[[(1R)-1-[3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]sulfanylmethyl]cyclopropyl]acetic acid;1-[(4-methylphenyl)-phenylmethyl]piperazine has a molecular weight of 852.58 g/mol, XLogP of 11.94, 15 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[[(1R)-1-[3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]sulfanylmethyl]cyclopropyl]acetic acid;1-[(4-methylphenyl)-phenylmethyl]piperazine is sourced from PubChem (CID 67421818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).