8-(1,3-benzodioxol-5-yl)-1-[3-chloro-4-[2-(4,5-dihydro-1H-imidazol-2-yl)ethyl]phenyl]imidazo[4,5-c]quinoline

C28H22ClN5O2 — CID 11454761

IUPAC8-(1,3-benzodioxol-5-yl)-1-[3-chloro-4-[2-(4,5-dihydro-1H-imidazol-2-yl)ethyl]phenyl]imidazo[4,5-c]quinoline
SMILESClc1cc(-n2cnc3cnc4ccc(-c5ccc6c(c5)OCO6)cc4c32)ccc1CCC1=NCCN1
InChIInChI=1S/C28H22ClN5O2/c29-22-13-20(5-1-17(22)4-8-27-30-9-10-31-27)34-15-33-24-14-32-23-6-2-18(11-21(23)28(24)34)19-3-7-25-26(12-19)36-16-35-25/h1-3,5-7,11-15H,4,8-10,16H2,(H,30,31)
InChIKeySXYUAHOQUZMOPF-UHFFFAOYSA-N
MW495.97 g/mol
LogP5.56
Rot. Bonds5

About 8-(1,3-benzodioxol-5-yl)-1-[3-chloro-4-[2-(4,5-dihydro-1H-imidazol-2-yl)ethyl]phenyl]imidazo[4,5-c]quinoline

8-(1,3-benzodioxol-5-yl)-1-[3-chloro-4-[2-(4,5-dihydro-1H-imidazol-2-yl)ethyl]phenyl]imidazo[4,5-c]quinoline (PubChem CID 11454761) has the molecular formula C28H22ClN5O2 and a molecular weight of 495.97 g/mol. Its IUPAC name is 8-(1,3-benzodioxol-5-yl)-1-[3-chloro-4-[2-(4,5-dihydro-1H-imidazol-2-yl)ethyl]phenyl]imidazo[4,5-c]quinoline.

Molecular Properties

Compound Name8-(1,3-benzodioxol-5-yl)-1-[3-chloro-4-[2-(4,5-dihydro-1H-imidazol-2-yl)ethyl]phenyl]imidazo[4,5-c]quinoline
PubChem CID11454761
Molecular FormulaC28H22ClN5O2
Molecular Weight495.97 g/mol
Exact Mass495.15
IUPAC Name8-(1,3-benzodioxol-5-yl)-1-[3-chloro-4-[2-(4,5-dihydro-1H-imidazol-2-yl)ethyl]phenyl]imidazo[4,5-c]quinoline
SMILESClc1cc(-n2cnc3cnc4ccc(-c5ccc6c(c5)OCO6)cc4c32)ccc1CCC1=NCCN1
InChIInChI=1S/C28H22ClN5O2/c29-22-13-20(5-1-17(22)4-8-27-30-9-10-31-27)34-15-33-24-14-32-23-6-2-18(11-21(23)28(24)34)19-3-7-25-26(12-19)36-16-35-25/h1-3,5-7,11-15H,4,8-10,16H2,(H,30,31)
InChIKeySXYUAHOQUZMOPF-UHFFFAOYSA-N
XLogP5.56
TPSA73.56 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.97
LogP ≤ 55.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 8-(1,3-benzodioxol-5-yl)-1-[3-chloro-4-[2-(4,5-dihydro-1H-imidazol-2-yl)ethyl]phenyl]imidazo[4,5-c]quinoline?
The IUPAC name of 8-(1,3-benzodioxol-5-yl)-1-[3-chloro-4-[2-(4,5-dihydro-1H-imidazol-2-yl)ethyl]phenyl]imidazo[4,5-c]quinoline (CID 11454761) is 8-(1,3-benzodioxol-5-yl)-1-[3-chloro-4-[2-(4,5-dihydro-1H-imidazol-2-yl)ethyl]phenyl]imidazo[4,5-c]quinoline.
What is the SMILES notation for 8-(1,3-benzodioxol-5-yl)-1-[3-chloro-4-[2-(4,5-dihydro-1H-imidazol-2-yl)ethyl]phenyl]imidazo[4,5-c]quinoline?
The canonical SMILES for 8-(1,3-benzodioxol-5-yl)-1-[3-chloro-4-[2-(4,5-dihydro-1H-imidazol-2-yl)ethyl]phenyl]imidazo[4,5-c]quinoline is Clc1cc(-n2cnc3cnc4ccc(-c5ccc6c(c5)OCO6)cc4c32)ccc1CCC1=NCCN1.
What is the InChIKey of 8-(1,3-benzodioxol-5-yl)-1-[3-chloro-4-[2-(4,5-dihydro-1H-imidazol-2-yl)ethyl]phenyl]imidazo[4,5-c]quinoline?
The InChIKey is SXYUAHOQUZMOPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22ClN5O2/c29-22-13-20(5-1-17(22)4-8-27-30-9-10-31-27)34-15-33-24-14-32-23-6-2-18(11-21(23)28(24)34)19-3-7-25-26(12-19)36-16-35-25/h1-3,5-7,11-15H,4,8-10,16H2,(H,30,31).
What are the key properties of 8-(1,3-benzodioxol-5-yl)-1-[3-chloro-4-[2-(4,5-dihydro-1H-imidazol-2-yl)ethyl]phenyl]imidazo[4,5-c]quinoline?
8-(1,3-benzodioxol-5-yl)-1-[3-chloro-4-[2-(4,5-dihydro-1H-imidazol-2-yl)ethyl]phenyl]imidazo[4,5-c]quinoline has a molecular weight of 495.97 g/mol, XLogP of 5.56, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(1,3-benzodioxol-5-yl)-1-[3-chloro-4-[2-(4,5-dihydro-1H-imidazol-2-yl)ethyl]phenyl]imidazo[4,5-c]quinoline is sourced from PubChem (CID 11454761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).