(dicyclohexylamino) 2-[1-[[(1R)-1-[3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]sulfanylmethyl]cyclopropyl]acetate

C47H57ClN2O3S — CID 173110135

IUPAC(dicyclohexylamino) 2-[1-[[(1R)-1-[3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]sulfanylmethyl]cyclopropyl]acetate
SMILESCC(C)(O)c1ccccc1CC[C@@H](SCC1(CC(=O)ON(C2CCCCC2)C2CCCCC2)CC1)c1cccc(C=Cc2ccc3ccc(Cl)cc3n2)c1
InChIInChI=1S/C47H57ClN2O3S/c1-46(2,52)42-19-10-9-13-35(42)23-27-44(37-14-11-12-34(30-37)20-25-39-26-22-36-21-24-38(48)31-43(36)49-39)54-33-47(28-29-47)32-45(51)53-50(40-15-5-3-6-16-40)41-17-7-4-8-18-41/h9-14,19-22,24-26,30-31,40-41,44,52H,3-8,15-18,23,27-29,32-33H2,1-2H3/t44-/m1/s1
InChIKeyCWXMGODEHDOKLS-USYZEHPZSA-N
MW765.50 g/mol
LogP12.29
Rot. Bonds15

About (dicyclohexylamino) 2-[1-[[(1R)-1-[3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]sulfanylmethyl]cyclopropyl]acetate

(dicyclohexylamino) 2-[1-[[(1R)-1-[3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]sulfanylmethyl]cyclopropyl]acetate (PubChem CID 173110135) has the molecular formula C47H57ClN2O3S and a molecular weight of 765.50 g/mol. Its IUPAC name is (dicyclohexylamino) 2-[1-[[(1R)-1-[3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]sulfanylmethyl]cyclopropyl]acetate.

Molecular Properties

Compound Name(dicyclohexylamino) 2-[1-[[(1R)-1-[3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]sulfanylmethyl]cyclopropyl]acetate
PubChem CID173110135
Molecular FormulaC47H57ClN2O3S
Molecular Weight765.50 g/mol
Exact Mass764.38
IUPAC Name(dicyclohexylamino) 2-[1-[[(1R)-1-[3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]sulfanylmethyl]cyclopropyl]acetate
SMILESCC(C)(O)c1ccccc1CC[C@@H](SCC1(CC(=O)ON(C2CCCCC2)C2CCCCC2)CC1)c1cccc(C=Cc2ccc3ccc(Cl)cc3n2)c1
InChIInChI=1S/C47H57ClN2O3S/c1-46(2,52)42-19-10-9-13-35(42)23-27-44(37-14-11-12-34(30-37)20-25-39-26-22-36-21-24-38(48)31-43(36)49-39)54-33-47(28-29-47)32-45(51)53-50(40-15-5-3-6-16-40)41-17-7-4-8-18-41/h9-14,19-22,24-26,30-31,40-41,44,52H,3-8,15-18,23,27-29,32-33H2,1-2H3/t44-/m1/s1
InChIKeyCWXMGODEHDOKLS-USYZEHPZSA-N
XLogP12.29
TPSA62.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500765.50
LogP ≤ 512.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (dicyclohexylamino) 2-[1-[[(1R)-1-[3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]sulfanylmethyl]cyclopropyl]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (dicyclohexylamino) 2-[1-[[(1R)-1-[3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]sulfanylmethyl]cyclopropyl]acetate?
The IUPAC name of (dicyclohexylamino) 2-[1-[[(1R)-1-[3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]sulfanylmethyl]cyclopropyl]acetate (CID 173110135) is (dicyclohexylamino) 2-[1-[[(1R)-1-[3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]sulfanylmethyl]cyclopropyl]acetate.
What is the SMILES notation for (dicyclohexylamino) 2-[1-[[(1R)-1-[3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]sulfanylmethyl]cyclopropyl]acetate?
The canonical SMILES for (dicyclohexylamino) 2-[1-[[(1R)-1-[3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]sulfanylmethyl]cyclopropyl]acetate is CC(C)(O)c1ccccc1CC[C@@H](SCC1(CC(=O)ON(C2CCCCC2)C2CCCCC2)CC1)c1cccc(C=Cc2ccc3ccc(Cl)cc3n2)c1.
What is the InChIKey of (dicyclohexylamino) 2-[1-[[(1R)-1-[3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]sulfanylmethyl]cyclopropyl]acetate?
The InChIKey is CWXMGODEHDOKLS-USYZEHPZSA-N. The full InChI is InChI=1S/C47H57ClN2O3S/c1-46(2,52)42-19-10-9-13-35(42)23-27-44(37-14-11-12-34(30-37)20-25-39-26-22-36-21-24-38(48)31-43(36)49-39)54-33-47(28-29-47)32-45(51)53-50(40-15-5-3-6-16-40)41-17-7-4-8-18-41/h9-14,19-22,24-26,30-31,40-41,44,52H,3-8,15-18,23,27-29,32-33H2,1-2H3/t44-/m1/s1.
What are the key properties of (dicyclohexylamino) 2-[1-[[(1R)-1-[3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]sulfanylmethyl]cyclopropyl]acetate?
(dicyclohexylamino) 2-[1-[[(1R)-1-[3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]sulfanylmethyl]cyclopropyl]acetate has a molecular weight of 765.50 g/mol, XLogP of 12.29, 15 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (dicyclohexylamino) 2-[1-[[(1R)-1-[3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]sulfanylmethyl]cyclopropyl]acetate is sourced from PubChem (CID 173110135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).