4-[1-[2-(3,5-dimethylphenyl)-7-fluoro-3-methylquinolin-4-yl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-6-yl]morpholine

C31H33FN4O — CID 50938830

IUPAC4-[1-[2-(3,5-dimethylphenyl)-7-fluoro-3-methylquinolin-4-yl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-6-yl]morpholine
SMILESCc1cc(C)cc(-c2nc3cc(F)ccc3c(N3CC(C)(C)c4ncc(N5CCOCC5)cc43)c2C)c1
InChIInChI=1S/C31H33FN4O/c1-19-12-20(2)14-22(13-19)28-21(3)29(25-7-6-23(32)15-26(25)34-28)36-18-31(4,5)30-27(36)16-24(17-33-30)35-8-10-37-11-9-35/h6-7,12-17H,8-11,18H2,1-5H3
InChIKeyQYDVCBQMRXSOKN-UHFFFAOYSA-N
MW496.63 g/mol
LogP6.63
Rot. Bonds3

About 4-[1-[2-(3,5-dimethylphenyl)-7-fluoro-3-methylquinolin-4-yl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-6-yl]morpholine

4-[1-[2-(3,5-dimethylphenyl)-7-fluoro-3-methylquinolin-4-yl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-6-yl]morpholine (PubChem CID 50938830) has the molecular formula C31H33FN4O and a molecular weight of 496.63 g/mol. Its IUPAC name is 4-[1-[2-(3,5-dimethylphenyl)-7-fluoro-3-methylquinolin-4-yl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-6-yl]morpholine.

Molecular Properties

Compound Name4-[1-[2-(3,5-dimethylphenyl)-7-fluoro-3-methylquinolin-4-yl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-6-yl]morpholine
PubChem CID50938830
Molecular FormulaC31H33FN4O
Molecular Weight496.63 g/mol
Exact Mass496.26
IUPAC Name4-[1-[2-(3,5-dimethylphenyl)-7-fluoro-3-methylquinolin-4-yl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-6-yl]morpholine
SMILESCc1cc(C)cc(-c2nc3cc(F)ccc3c(N3CC(C)(C)c4ncc(N5CCOCC5)cc43)c2C)c1
InChIInChI=1S/C31H33FN4O/c1-19-12-20(2)14-22(13-19)28-21(3)29(25-7-6-23(32)15-26(25)34-28)36-18-31(4,5)30-27(36)16-24(17-33-30)35-8-10-37-11-9-35/h6-7,12-17H,8-11,18H2,1-5H3
InChIKeyQYDVCBQMRXSOKN-UHFFFAOYSA-N
XLogP6.63
TPSA41.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.63
LogP ≤ 56.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[1-[2-(3,5-dimethylphenyl)-7-fluoro-3-methylquinolin-4-yl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-6-yl]morpholine?
The IUPAC name of 4-[1-[2-(3,5-dimethylphenyl)-7-fluoro-3-methylquinolin-4-yl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-6-yl]morpholine (CID 50938830) is 4-[1-[2-(3,5-dimethylphenyl)-7-fluoro-3-methylquinolin-4-yl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-6-yl]morpholine.
What is the SMILES notation for 4-[1-[2-(3,5-dimethylphenyl)-7-fluoro-3-methylquinolin-4-yl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-6-yl]morpholine?
The canonical SMILES for 4-[1-[2-(3,5-dimethylphenyl)-7-fluoro-3-methylquinolin-4-yl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-6-yl]morpholine is Cc1cc(C)cc(-c2nc3cc(F)ccc3c(N3CC(C)(C)c4ncc(N5CCOCC5)cc43)c2C)c1.
What is the InChIKey of 4-[1-[2-(3,5-dimethylphenyl)-7-fluoro-3-methylquinolin-4-yl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-6-yl]morpholine?
The InChIKey is QYDVCBQMRXSOKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33FN4O/c1-19-12-20(2)14-22(13-19)28-21(3)29(25-7-6-23(32)15-26(25)34-28)36-18-31(4,5)30-27(36)16-24(17-33-30)35-8-10-37-11-9-35/h6-7,12-17H,8-11,18H2,1-5H3.
What are the key properties of 4-[1-[2-(3,5-dimethylphenyl)-7-fluoro-3-methylquinolin-4-yl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-6-yl]morpholine?
4-[1-[2-(3,5-dimethylphenyl)-7-fluoro-3-methylquinolin-4-yl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-6-yl]morpholine has a molecular weight of 496.63 g/mol, XLogP of 6.63, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[2-(3,5-dimethylphenyl)-7-fluoro-3-methylquinolin-4-yl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-6-yl]morpholine is sourced from PubChem (CID 50938830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).