4-[3-[4-(2,6-dimethylmorpholin-4-yl)phenyl]-4-methoxyquinolin-8-yl]cyclohexane-1-carbonitrile

C29H33N3O2 — CID 126518178

IUPAC4-[3-[4-(2,6-dimethylmorpholin-4-yl)phenyl]-4-methoxyquinolin-8-yl]cyclohexane-1-carbonitrile
SMILESCOc1c(-c2ccc(N3CC(C)OC(C)C3)cc2)cnc2c(C3CCC(C#N)CC3)cccc12
InChIInChI=1S/C29H33N3O2/c1-19-17-32(18-20(2)34-19)24-13-11-23(12-14-24)27-16-31-28-25(5-4-6-26(28)29(27)33-3)22-9-7-21(15-30)8-10-22/h4-6,11-14,16,19-22H,7-10,17-18H2,1-3H3
InChIKeyQIMLDAPYTRTWMG-UHFFFAOYSA-N
MW455.60 g/mol
LogP6.32
Rot. Bonds4

About 4-[3-[4-(2,6-dimethylmorpholin-4-yl)phenyl]-4-methoxyquinolin-8-yl]cyclohexane-1-carbonitrile

4-[3-[4-(2,6-dimethylmorpholin-4-yl)phenyl]-4-methoxyquinolin-8-yl]cyclohexane-1-carbonitrile (PubChem CID 126518178) has the molecular formula C29H33N3O2 and a molecular weight of 455.60 g/mol. Its IUPAC name is 4-[3-[4-(2,6-dimethylmorpholin-4-yl)phenyl]-4-methoxyquinolin-8-yl]cyclohexane-1-carbonitrile.

Molecular Properties

Compound Name4-[3-[4-(2,6-dimethylmorpholin-4-yl)phenyl]-4-methoxyquinolin-8-yl]cyclohexane-1-carbonitrile
PubChem CID126518178
Molecular FormulaC29H33N3O2
Molecular Weight455.60 g/mol
Exact Mass455.26
IUPAC Name4-[3-[4-(2,6-dimethylmorpholin-4-yl)phenyl]-4-methoxyquinolin-8-yl]cyclohexane-1-carbonitrile
SMILESCOc1c(-c2ccc(N3CC(C)OC(C)C3)cc2)cnc2c(C3CCC(C#N)CC3)cccc12
InChIInChI=1S/C29H33N3O2/c1-19-17-32(18-20(2)34-19)24-13-11-23(12-14-24)27-16-31-28-25(5-4-6-26(28)29(27)33-3)22-9-7-21(15-30)8-10-22/h4-6,11-14,16,19-22H,7-10,17-18H2,1-3H3
InChIKeyQIMLDAPYTRTWMG-UHFFFAOYSA-N
XLogP6.32
TPSA58.38 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.60
LogP ≤ 56.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[4-(2,6-dimethylmorpholin-4-yl)phenyl]-4-methoxyquinolin-8-yl]cyclohexane-1-carbonitrile?
The IUPAC name of 4-[3-[4-(2,6-dimethylmorpholin-4-yl)phenyl]-4-methoxyquinolin-8-yl]cyclohexane-1-carbonitrile (CID 126518178) is 4-[3-[4-(2,6-dimethylmorpholin-4-yl)phenyl]-4-methoxyquinolin-8-yl]cyclohexane-1-carbonitrile.
What is the SMILES notation for 4-[3-[4-(2,6-dimethylmorpholin-4-yl)phenyl]-4-methoxyquinolin-8-yl]cyclohexane-1-carbonitrile?
The canonical SMILES for 4-[3-[4-(2,6-dimethylmorpholin-4-yl)phenyl]-4-methoxyquinolin-8-yl]cyclohexane-1-carbonitrile is COc1c(-c2ccc(N3CC(C)OC(C)C3)cc2)cnc2c(C3CCC(C#N)CC3)cccc12.
What is the InChIKey of 4-[3-[4-(2,6-dimethylmorpholin-4-yl)phenyl]-4-methoxyquinolin-8-yl]cyclohexane-1-carbonitrile?
The InChIKey is QIMLDAPYTRTWMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N3O2/c1-19-17-32(18-20(2)34-19)24-13-11-23(12-14-24)27-16-31-28-25(5-4-6-26(28)29(27)33-3)22-9-7-21(15-30)8-10-22/h4-6,11-14,16,19-22H,7-10,17-18H2,1-3H3.
What are the key properties of 4-[3-[4-(2,6-dimethylmorpholin-4-yl)phenyl]-4-methoxyquinolin-8-yl]cyclohexane-1-carbonitrile?
4-[3-[4-(2,6-dimethylmorpholin-4-yl)phenyl]-4-methoxyquinolin-8-yl]cyclohexane-1-carbonitrile has a molecular weight of 455.60 g/mol, XLogP of 6.32, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[4-(2,6-dimethylmorpholin-4-yl)phenyl]-4-methoxyquinolin-8-yl]cyclohexane-1-carbonitrile is sourced from PubChem (CID 126518178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).