acetic acid;azane;phenacyl 2-(4-quinolin-4-ylcyclohexyl)acetate;4-[4-[(5-phenyl-1H-imidazol-2-yl)methyl]cyclohexyl]quinoline

C52H57N5O5 — CID 160505769

IUPACacetic acid;azane;phenacyl 2-(4-quinolin-4-ylcyclohexyl)acetate;4-[4-[(5-phenyl-1H-imidazol-2-yl)methyl]cyclohexyl]quinoline
SMILESCC(=O)O.N.O=C(CC1CCC(c2ccnc3ccccc23)CC1)OCC(=O)c1ccccc1.c1ccc(-c2cnc(CC3CCC(c4ccnc5ccccc45)CC3)[nH]2)cc1
InChIInChI=1S/C25H25N3.C25H25NO3.C2H4O2.H3N/c1-2-6-20(7-3-1)24-17-27-25(28-24)16-18-10-12-19(13-11-18)21-14-15-26-23-9-5-4-8-22(21)23;27-24(20-6-2-1-3-7-20)17-29-25(28)16-18-10-12-19(13-11-18)21-14-15-26-23-9-5-4-8-22(21)23;1-2(3)4;/h1-9,14-15,17-19H,10-13,16H2,(H,27,28);1-9,14-15,18-19H,10-13,16-17H2;1H3,(H,3,4);1H3
InChIKeyPVRGSNOZSPRJFF-UHFFFAOYSA-N
MW832.06 g/mol
LogP11.72
Rot. Bonds10

About acetic acid;azane;phenacyl 2-(4-quinolin-4-ylcyclohexyl)acetate;4-[4-[(5-phenyl-1H-imidazol-2-yl)methyl]cyclohexyl]quinoline

acetic acid;azane;phenacyl 2-(4-quinolin-4-ylcyclohexyl)acetate;4-[4-[(5-phenyl-1H-imidazol-2-yl)methyl]cyclohexyl]quinoline (PubChem CID 160505769) has the molecular formula C52H57N5O5 and a molecular weight of 832.06 g/mol. Its IUPAC name is acetic acid;azane;phenacyl 2-(4-quinolin-4-ylcyclohexyl)acetate;4-[4-[(5-phenyl-1H-imidazol-2-yl)methyl]cyclohexyl]quinoline.

Molecular Properties

Compound Nameacetic acid;azane;phenacyl 2-(4-quinolin-4-ylcyclohexyl)acetate;4-[4-[(5-phenyl-1H-imidazol-2-yl)methyl]cyclohexyl]quinoline
PubChem CID160505769
Molecular FormulaC52H57N5O5
Molecular Weight832.06 g/mol
Exact Mass831.44
IUPAC Nameacetic acid;azane;phenacyl 2-(4-quinolin-4-ylcyclohexyl)acetate;4-[4-[(5-phenyl-1H-imidazol-2-yl)methyl]cyclohexyl]quinoline
SMILESCC(=O)O.N.O=C(CC1CCC(c2ccnc3ccccc23)CC1)OCC(=O)c1ccccc1.c1ccc(-c2cnc(CC3CCC(c4ccnc5ccccc45)CC3)[nH]2)cc1
InChIInChI=1S/C25H25N3.C25H25NO3.C2H4O2.H3N/c1-2-6-20(7-3-1)24-17-27-25(28-24)16-18-10-12-19(13-11-18)21-14-15-26-23-9-5-4-8-22(21)23;27-24(20-6-2-1-3-7-20)17-29-25(28)16-18-10-12-19(13-11-18)21-14-15-26-23-9-5-4-8-22(21)23;1-2(3)4;/h1-9,14-15,17-19H,10-13,16H2,(H,27,28);1-9,14-15,18-19H,10-13,16-17H2;1H3,(H,3,4);1H3
InChIKeyPVRGSNOZSPRJFF-UHFFFAOYSA-N
XLogP11.72
TPSA170.13 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500832.06
LogP ≤ 511.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of acetic acid;azane;phenacyl 2-(4-quinolin-4-ylcyclohexyl)acetate;4-[4-[(5-phenyl-1H-imidazol-2-yl)methyl]cyclohexyl]quinoline?
The IUPAC name of acetic acid;azane;phenacyl 2-(4-quinolin-4-ylcyclohexyl)acetate;4-[4-[(5-phenyl-1H-imidazol-2-yl)methyl]cyclohexyl]quinoline (CID 160505769) is acetic acid;azane;phenacyl 2-(4-quinolin-4-ylcyclohexyl)acetate;4-[4-[(5-phenyl-1H-imidazol-2-yl)methyl]cyclohexyl]quinoline.
What is the SMILES notation for acetic acid;azane;phenacyl 2-(4-quinolin-4-ylcyclohexyl)acetate;4-[4-[(5-phenyl-1H-imidazol-2-yl)methyl]cyclohexyl]quinoline?
The canonical SMILES for acetic acid;azane;phenacyl 2-(4-quinolin-4-ylcyclohexyl)acetate;4-[4-[(5-phenyl-1H-imidazol-2-yl)methyl]cyclohexyl]quinoline is CC(=O)O.N.O=C(CC1CCC(c2ccnc3ccccc23)CC1)OCC(=O)c1ccccc1.c1ccc(-c2cnc(CC3CCC(c4ccnc5ccccc45)CC3)[nH]2)cc1.
What is the InChIKey of acetic acid;azane;phenacyl 2-(4-quinolin-4-ylcyclohexyl)acetate;4-[4-[(5-phenyl-1H-imidazol-2-yl)methyl]cyclohexyl]quinoline?
The InChIKey is PVRGSNOZSPRJFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N3.C25H25NO3.C2H4O2.H3N/c1-2-6-20(7-3-1)24-17-27-25(28-24)16-18-10-12-19(13-11-18)21-14-15-26-23-9-5-4-8-22(21)23;27-24(20-6-2-1-3-7-20)17-29-25(28)16-18-10-12-19(13-11-18)21-14-15-26-23-9-5-4-8-22(21)23;1-2(3)4;/h1-9,14-15,17-19H,10-13,16H2,(H,27,28);1-9,14-15,18-19H,10-13,16-17H2;1H3,(H,3,4);1H3.
What are the key properties of acetic acid;azane;phenacyl 2-(4-quinolin-4-ylcyclohexyl)acetate;4-[4-[(5-phenyl-1H-imidazol-2-yl)methyl]cyclohexyl]quinoline?
acetic acid;azane;phenacyl 2-(4-quinolin-4-ylcyclohexyl)acetate;4-[4-[(5-phenyl-1H-imidazol-2-yl)methyl]cyclohexyl]quinoline has a molecular weight of 832.06 g/mol, XLogP of 11.72, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;azane;phenacyl 2-(4-quinolin-4-ylcyclohexyl)acetate;4-[4-[(5-phenyl-1H-imidazol-2-yl)methyl]cyclohexyl]quinoline is sourced from PubChem (CID 160505769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).