7-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[(1R)-1-(4-fluorophenyl)ethyl]-8-methoxy-2-(oxan-4-yl)imidazo[4,5-c]quinoline

C29H30FN5O2 — CID 70664339

IUPAC7-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[(1R)-1-(4-fluorophenyl)ethyl]-8-methoxy-2-(oxan-4-yl)imidazo[4,5-c]quinoline
SMILESCOc1cc2c(cc1-c1c(C)n[nH]c1C)ncc1nc(C3CCOCC3)n([C@H](C)c3ccc(F)cc3)c12
InChIInChI=1S/C29H30FN5O2/c1-16-27(17(2)34-33-16)23-13-24-22(14-26(23)36-4)28-25(15-31-24)32-29(20-9-11-37-12-10-20)35(28)18(3)19-5-7-21(30)8-6-19/h5-8,13-15,18,20H,9-12H2,1-4H3,(H,33,34)/t18-/m1/s1
InChIKeyZERJCGJQADPGBO-GOSISDBHSA-N
MW499.59 g/mol
LogP6.24
Rot. Bonds5

About 7-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[(1R)-1-(4-fluorophenyl)ethyl]-8-methoxy-2-(oxan-4-yl)imidazo[4,5-c]quinoline

7-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[(1R)-1-(4-fluorophenyl)ethyl]-8-methoxy-2-(oxan-4-yl)imidazo[4,5-c]quinoline (PubChem CID 70664339) has the molecular formula C29H30FN5O2 and a molecular weight of 499.59 g/mol. Its IUPAC name is 7-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[(1R)-1-(4-fluorophenyl)ethyl]-8-methoxy-2-(oxan-4-yl)imidazo[4,5-c]quinoline.

Molecular Properties

Compound Name7-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[(1R)-1-(4-fluorophenyl)ethyl]-8-methoxy-2-(oxan-4-yl)imidazo[4,5-c]quinoline
PubChem CID70664339
Molecular FormulaC29H30FN5O2
Molecular Weight499.59 g/mol
Exact Mass499.24
IUPAC Name7-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[(1R)-1-(4-fluorophenyl)ethyl]-8-methoxy-2-(oxan-4-yl)imidazo[4,5-c]quinoline
SMILESCOc1cc2c(cc1-c1c(C)n[nH]c1C)ncc1nc(C3CCOCC3)n([C@H](C)c3ccc(F)cc3)c12
InChIInChI=1S/C29H30FN5O2/c1-16-27(17(2)34-33-16)23-13-24-22(14-26(23)36-4)28-25(15-31-24)32-29(20-9-11-37-12-10-20)35(28)18(3)19-5-7-21(30)8-6-19/h5-8,13-15,18,20H,9-12H2,1-4H3,(H,33,34)/t18-/m1/s1
InChIKeyZERJCGJQADPGBO-GOSISDBHSA-N
XLogP6.24
TPSA77.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.59
LogP ≤ 56.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[(1R)-1-(4-fluorophenyl)ethyl]-8-methoxy-2-(oxan-4-yl)imidazo[4,5-c]quinoline?
The IUPAC name of 7-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[(1R)-1-(4-fluorophenyl)ethyl]-8-methoxy-2-(oxan-4-yl)imidazo[4,5-c]quinoline (CID 70664339) is 7-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[(1R)-1-(4-fluorophenyl)ethyl]-8-methoxy-2-(oxan-4-yl)imidazo[4,5-c]quinoline.
What is the SMILES notation for 7-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[(1R)-1-(4-fluorophenyl)ethyl]-8-methoxy-2-(oxan-4-yl)imidazo[4,5-c]quinoline?
The canonical SMILES for 7-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[(1R)-1-(4-fluorophenyl)ethyl]-8-methoxy-2-(oxan-4-yl)imidazo[4,5-c]quinoline is COc1cc2c(cc1-c1c(C)n[nH]c1C)ncc1nc(C3CCOCC3)n([C@H](C)c3ccc(F)cc3)c12.
What is the InChIKey of 7-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[(1R)-1-(4-fluorophenyl)ethyl]-8-methoxy-2-(oxan-4-yl)imidazo[4,5-c]quinoline?
The InChIKey is ZERJCGJQADPGBO-GOSISDBHSA-N. The full InChI is InChI=1S/C29H30FN5O2/c1-16-27(17(2)34-33-16)23-13-24-22(14-26(23)36-4)28-25(15-31-24)32-29(20-9-11-37-12-10-20)35(28)18(3)19-5-7-21(30)8-6-19/h5-8,13-15,18,20H,9-12H2,1-4H3,(H,33,34)/t18-/m1/s1.
What are the key properties of 7-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[(1R)-1-(4-fluorophenyl)ethyl]-8-methoxy-2-(oxan-4-yl)imidazo[4,5-c]quinoline?
7-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[(1R)-1-(4-fluorophenyl)ethyl]-8-methoxy-2-(oxan-4-yl)imidazo[4,5-c]quinoline has a molecular weight of 499.59 g/mol, XLogP of 6.24, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[(1R)-1-(4-fluorophenyl)ethyl]-8-methoxy-2-(oxan-4-yl)imidazo[4,5-c]quinoline is sourced from PubChem (CID 70664339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).