4-[1-[5,7-difluoro-3-methyl-2-(2-phenylethyl)quinolin-4-yl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-6-yl]morpholine

C31H32F2N4O — CID 50939597

IUPAC4-[1-[5,7-difluoro-3-methyl-2-(2-phenylethyl)quinolin-4-yl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-6-yl]morpholine
SMILESCc1c(CCc2ccccc2)nc2cc(F)cc(F)c2c1N1CC(C)(C)c2ncc(N3CCOCC3)cc21
InChIInChI=1S/C31H32F2N4O/c1-20-25(10-9-21-7-5-4-6-8-21)35-26-16-22(32)15-24(33)28(26)29(20)37-19-31(2,3)30-27(37)17-23(18-34-30)36-11-13-38-14-12-36/h4-8,15-18H,9-14,19H2,1-3H3
InChIKeyOARHLWPNSNZLFK-UHFFFAOYSA-N
MW514.62 g/mol
LogP6.27
Rot. Bonds5

About 4-[1-[5,7-difluoro-3-methyl-2-(2-phenylethyl)quinolin-4-yl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-6-yl]morpholine

4-[1-[5,7-difluoro-3-methyl-2-(2-phenylethyl)quinolin-4-yl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-6-yl]morpholine (PubChem CID 50939597) has the molecular formula C31H32F2N4O and a molecular weight of 514.62 g/mol. Its IUPAC name is 4-[1-[5,7-difluoro-3-methyl-2-(2-phenylethyl)quinolin-4-yl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-6-yl]morpholine.

Molecular Properties

Compound Name4-[1-[5,7-difluoro-3-methyl-2-(2-phenylethyl)quinolin-4-yl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-6-yl]morpholine
PubChem CID50939597
Molecular FormulaC31H32F2N4O
Molecular Weight514.62 g/mol
Exact Mass514.25
IUPAC Name4-[1-[5,7-difluoro-3-methyl-2-(2-phenylethyl)quinolin-4-yl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-6-yl]morpholine
SMILESCc1c(CCc2ccccc2)nc2cc(F)cc(F)c2c1N1CC(C)(C)c2ncc(N3CCOCC3)cc21
InChIInChI=1S/C31H32F2N4O/c1-20-25(10-9-21-7-5-4-6-8-21)35-26-16-22(32)15-24(33)28(26)29(20)37-19-31(2,3)30-27(37)17-23(18-34-30)36-11-13-38-14-12-36/h4-8,15-18H,9-14,19H2,1-3H3
InChIKeyOARHLWPNSNZLFK-UHFFFAOYSA-N
XLogP6.27
TPSA41.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.62
LogP ≤ 56.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 4-[1-[5,7-difluoro-3-methyl-2-(2-phenylethyl)quinolin-4-yl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-6-yl]morpholine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[1-[5,7-difluoro-3-methyl-2-(2-phenylethyl)quinolin-4-yl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-6-yl]morpholine?
The IUPAC name of 4-[1-[5,7-difluoro-3-methyl-2-(2-phenylethyl)quinolin-4-yl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-6-yl]morpholine (CID 50939597) is 4-[1-[5,7-difluoro-3-methyl-2-(2-phenylethyl)quinolin-4-yl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-6-yl]morpholine.
What is the SMILES notation for 4-[1-[5,7-difluoro-3-methyl-2-(2-phenylethyl)quinolin-4-yl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-6-yl]morpholine?
The canonical SMILES for 4-[1-[5,7-difluoro-3-methyl-2-(2-phenylethyl)quinolin-4-yl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-6-yl]morpholine is Cc1c(CCc2ccccc2)nc2cc(F)cc(F)c2c1N1CC(C)(C)c2ncc(N3CCOCC3)cc21.
What is the InChIKey of 4-[1-[5,7-difluoro-3-methyl-2-(2-phenylethyl)quinolin-4-yl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-6-yl]morpholine?
The InChIKey is OARHLWPNSNZLFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32F2N4O/c1-20-25(10-9-21-7-5-4-6-8-21)35-26-16-22(32)15-24(33)28(26)29(20)37-19-31(2,3)30-27(37)17-23(18-34-30)36-11-13-38-14-12-36/h4-8,15-18H,9-14,19H2,1-3H3.
What are the key properties of 4-[1-[5,7-difluoro-3-methyl-2-(2-phenylethyl)quinolin-4-yl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-6-yl]morpholine?
4-[1-[5,7-difluoro-3-methyl-2-(2-phenylethyl)quinolin-4-yl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-6-yl]morpholine has a molecular weight of 514.62 g/mol, XLogP of 6.27, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[5,7-difluoro-3-methyl-2-(2-phenylethyl)quinolin-4-yl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-6-yl]morpholine is sourced from PubChem (CID 50939597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).