methyl 1-[[(1R)-1-[3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-[2-[2-(oxan-2-yloxy)propan-2-yl]phenyl]propyl]sulfanylmethyl]cyclopropane-1-carboxylate

C40H44ClNO4S — CID 91276845

IUPACmethyl 1-[[(1R)-1-[3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-[2-[2-(oxan-2-yloxy)propan-2-yl]phenyl]propyl]sulfanylmethyl]cyclopropane-1-carboxylate
SMILESCOC(=O)C1(CS[C@H](CCc2ccccc2C(C)(C)OC2CCCCO2)c2cccc(C=Cc3ccc4ccc(Cl)cc4n3)c2)CC1
InChIInChI=1S/C40H44ClNO4S/c1-39(2,46-37-13-6-7-24-45-37)34-12-5-4-10-29(34)17-21-36(47-27-40(22-23-40)38(43)44-3)31-11-8-9-28(25-31)14-19-33-20-16-30-15-18-32(41)26-35(30)42-33/h4-5,8-12,14-16,18-20,25-26,36-37H,6-7,13,17,21-24,27H2,1-3H3/t36-,37?/m1/s1
InChIKeyCUSNBHMVXQADTC-RKROREJRSA-N
MW670.32 g/mol
LogP10.20
Rot. Bonds13

About methyl 1-[[(1R)-1-[3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-[2-[2-(oxan-2-yloxy)propan-2-yl]phenyl]propyl]sulfanylmethyl]cyclopropane-1-carboxylate

methyl 1-[[(1R)-1-[3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-[2-[2-(oxan-2-yloxy)propan-2-yl]phenyl]propyl]sulfanylmethyl]cyclopropane-1-carboxylate (PubChem CID 91276845) has the molecular formula C40H44ClNO4S and a molecular weight of 670.32 g/mol. Its IUPAC name is methyl 1-[[(1R)-1-[3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-[2-[2-(oxan-2-yloxy)propan-2-yl]phenyl]propyl]sulfanylmethyl]cyclopropane-1-carboxylate.

Molecular Properties

Compound Namemethyl 1-[[(1R)-1-[3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-[2-[2-(oxan-2-yloxy)propan-2-yl]phenyl]propyl]sulfanylmethyl]cyclopropane-1-carboxylate
PubChem CID91276845
Molecular FormulaC40H44ClNO4S
Molecular Weight670.32 g/mol
Exact Mass669.27
IUPAC Namemethyl 1-[[(1R)-1-[3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-[2-[2-(oxan-2-yloxy)propan-2-yl]phenyl]propyl]sulfanylmethyl]cyclopropane-1-carboxylate
SMILESCOC(=O)C1(CS[C@H](CCc2ccccc2C(C)(C)OC2CCCCO2)c2cccc(C=Cc3ccc4ccc(Cl)cc4n3)c2)CC1
InChIInChI=1S/C40H44ClNO4S/c1-39(2,46-37-13-6-7-24-45-37)34-12-5-4-10-29(34)17-21-36(47-27-40(22-23-40)38(43)44-3)31-11-8-9-28(25-31)14-19-33-20-16-30-15-18-32(41)26-35(30)42-33/h4-5,8-12,14-16,18-20,25-26,36-37H,6-7,13,17,21-24,27H2,1-3H3/t36-,37?/m1/s1
InChIKeyCUSNBHMVXQADTC-RKROREJRSA-N
XLogP10.20
TPSA57.65 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500670.32
LogP ≤ 510.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl 1-[[(1R)-1-[3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-[2-[2-(oxan-2-yloxy)propan-2-yl]phenyl]propyl]sulfanylmethyl]cyclopropane-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 1-[[(1R)-1-[3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-[2-[2-(oxan-2-yloxy)propan-2-yl]phenyl]propyl]sulfanylmethyl]cyclopropane-1-carboxylate?
The IUPAC name of methyl 1-[[(1R)-1-[3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-[2-[2-(oxan-2-yloxy)propan-2-yl]phenyl]propyl]sulfanylmethyl]cyclopropane-1-carboxylate (CID 91276845) is methyl 1-[[(1R)-1-[3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-[2-[2-(oxan-2-yloxy)propan-2-yl]phenyl]propyl]sulfanylmethyl]cyclopropane-1-carboxylate.
What is the SMILES notation for methyl 1-[[(1R)-1-[3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-[2-[2-(oxan-2-yloxy)propan-2-yl]phenyl]propyl]sulfanylmethyl]cyclopropane-1-carboxylate?
The canonical SMILES for methyl 1-[[(1R)-1-[3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-[2-[2-(oxan-2-yloxy)propan-2-yl]phenyl]propyl]sulfanylmethyl]cyclopropane-1-carboxylate is COC(=O)C1(CS[C@H](CCc2ccccc2C(C)(C)OC2CCCCO2)c2cccc(C=Cc3ccc4ccc(Cl)cc4n3)c2)CC1.
What is the InChIKey of methyl 1-[[(1R)-1-[3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-[2-[2-(oxan-2-yloxy)propan-2-yl]phenyl]propyl]sulfanylmethyl]cyclopropane-1-carboxylate?
The InChIKey is CUSNBHMVXQADTC-RKROREJRSA-N. The full InChI is InChI=1S/C40H44ClNO4S/c1-39(2,46-37-13-6-7-24-45-37)34-12-5-4-10-29(34)17-21-36(47-27-40(22-23-40)38(43)44-3)31-11-8-9-28(25-31)14-19-33-20-16-30-15-18-32(41)26-35(30)42-33/h4-5,8-12,14-16,18-20,25-26,36-37H,6-7,13,17,21-24,27H2,1-3H3/t36-,37?/m1/s1.
What are the key properties of methyl 1-[[(1R)-1-[3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-[2-[2-(oxan-2-yloxy)propan-2-yl]phenyl]propyl]sulfanylmethyl]cyclopropane-1-carboxylate?
methyl 1-[[(1R)-1-[3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-[2-[2-(oxan-2-yloxy)propan-2-yl]phenyl]propyl]sulfanylmethyl]cyclopropane-1-carboxylate has a molecular weight of 670.32 g/mol, XLogP of 10.20, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[[(1R)-1-[3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-[2-[2-(oxan-2-yloxy)propan-2-yl]phenyl]propyl]sulfanylmethyl]cyclopropane-1-carboxylate is sourced from PubChem (CID 91276845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).