8-chloro-2-(3,3-difluorocyclobutyl)-1-[3-(3-phenylpropyl)cyclohexyl]imidazo[4,5-c]quinoline

C29H30ClF2N3 — CID 142423653

IUPAC8-chloro-2-(3,3-difluorocyclobutyl)-1-[3-(3-phenylpropyl)cyclohexyl]imidazo[4,5-c]quinoline
SMILESFC1(F)CC(c2nc3cnc4ccc(Cl)cc4c3n2C2CCCC(CCCc3ccccc3)C2)C1
InChIInChI=1S/C29H30ClF2N3/c30-22-12-13-25-24(15-22)27-26(18-33-25)34-28(21-16-29(31,32)17-21)35(27)23-11-5-10-20(14-23)9-4-8-19-6-2-1-3-7-19/h1-3,6-7,12-13,15,18,20-21,23H,4-5,8-11,14,16-17H2
InChIKeyMRWPPNUVMBMOED-UHFFFAOYSA-N
MW494.03 g/mol
LogP8.50
Rot. Bonds6

About 8-chloro-2-(3,3-difluorocyclobutyl)-1-[3-(3-phenylpropyl)cyclohexyl]imidazo[4,5-c]quinoline

8-chloro-2-(3,3-difluorocyclobutyl)-1-[3-(3-phenylpropyl)cyclohexyl]imidazo[4,5-c]quinoline (PubChem CID 142423653) has the molecular formula C29H30ClF2N3 and a molecular weight of 494.03 g/mol. Its IUPAC name is 8-chloro-2-(3,3-difluorocyclobutyl)-1-[3-(3-phenylpropyl)cyclohexyl]imidazo[4,5-c]quinoline.

Molecular Properties

Compound Name8-chloro-2-(3,3-difluorocyclobutyl)-1-[3-(3-phenylpropyl)cyclohexyl]imidazo[4,5-c]quinoline
PubChem CID142423653
Molecular FormulaC29H30ClF2N3
Molecular Weight494.03 g/mol
Exact Mass493.21
IUPAC Name8-chloro-2-(3,3-difluorocyclobutyl)-1-[3-(3-phenylpropyl)cyclohexyl]imidazo[4,5-c]quinoline
SMILESFC1(F)CC(c2nc3cnc4ccc(Cl)cc4c3n2C2CCCC(CCCc3ccccc3)C2)C1
InChIInChI=1S/C29H30ClF2N3/c30-22-12-13-25-24(15-22)27-26(18-33-25)34-28(21-16-29(31,32)17-21)35(27)23-11-5-10-20(14-23)9-4-8-19-6-2-1-3-7-19/h1-3,6-7,12-13,15,18,20-21,23H,4-5,8-11,14,16-17H2
InChIKeyMRWPPNUVMBMOED-UHFFFAOYSA-N
XLogP8.50
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.03
LogP ≤ 58.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 8-chloro-2-(3,3-difluorocyclobutyl)-1-[3-(3-phenylpropyl)cyclohexyl]imidazo[4,5-c]quinoline?
The IUPAC name of 8-chloro-2-(3,3-difluorocyclobutyl)-1-[3-(3-phenylpropyl)cyclohexyl]imidazo[4,5-c]quinoline (CID 142423653) is 8-chloro-2-(3,3-difluorocyclobutyl)-1-[3-(3-phenylpropyl)cyclohexyl]imidazo[4,5-c]quinoline.
What is the SMILES notation for 8-chloro-2-(3,3-difluorocyclobutyl)-1-[3-(3-phenylpropyl)cyclohexyl]imidazo[4,5-c]quinoline?
The canonical SMILES for 8-chloro-2-(3,3-difluorocyclobutyl)-1-[3-(3-phenylpropyl)cyclohexyl]imidazo[4,5-c]quinoline is FC1(F)CC(c2nc3cnc4ccc(Cl)cc4c3n2C2CCCC(CCCc3ccccc3)C2)C1.
What is the InChIKey of 8-chloro-2-(3,3-difluorocyclobutyl)-1-[3-(3-phenylpropyl)cyclohexyl]imidazo[4,5-c]quinoline?
The InChIKey is MRWPPNUVMBMOED-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30ClF2N3/c30-22-12-13-25-24(15-22)27-26(18-33-25)34-28(21-16-29(31,32)17-21)35(27)23-11-5-10-20(14-23)9-4-8-19-6-2-1-3-7-19/h1-3,6-7,12-13,15,18,20-21,23H,4-5,8-11,14,16-17H2.
What are the key properties of 8-chloro-2-(3,3-difluorocyclobutyl)-1-[3-(3-phenylpropyl)cyclohexyl]imidazo[4,5-c]quinoline?
8-chloro-2-(3,3-difluorocyclobutyl)-1-[3-(3-phenylpropyl)cyclohexyl]imidazo[4,5-c]quinoline has a molecular weight of 494.03 g/mol, XLogP of 8.50, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-2-(3,3-difluorocyclobutyl)-1-[3-(3-phenylpropyl)cyclohexyl]imidazo[4,5-c]quinoline is sourced from PubChem (CID 142423653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).