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

C29H29F2N5O — CID 67284623

IUPAC4-[1-[5,7-difluoro-3-methyl-2-(4-methyl-2-pyridinyl)quinolin-4-yl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-6-yl]morpholine
SMILESCc1ccnc(-c2nc3cc(F)cc(F)c3c(N3CC(C)(C)c4ncc(N5CCOCC5)cc43)c2C)c1
InChIInChI=1S/C29H29F2N5O/c1-17-5-6-32-23(11-17)26-18(2)27(25-21(31)12-19(30)13-22(25)34-26)36-16-29(3,4)28-24(36)14-20(15-33-28)35-7-9-37-10-8-35/h5-6,11-15H,7-10,16H2,1-4H3
InChIKeyCISJVWGHERWQHW-UHFFFAOYSA-N
MW501.58 g/mol
LogP5.85
Rot. Bonds3

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

4-[1-[5,7-difluoro-3-methyl-2-(4-methyl-2-pyridinyl)quinolin-4-yl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-6-yl]morpholine (PubChem CID 67284623) has the molecular formula C29H29F2N5O and a molecular weight of 501.58 g/mol. Its IUPAC name is 4-[1-[5,7-difluoro-3-methyl-2-(4-methyl-2-pyridinyl)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-(4-methyl-2-pyridinyl)quinolin-4-yl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-6-yl]morpholine
PubChem CID67284623
Molecular FormulaC29H29F2N5O
Molecular Weight501.58 g/mol
Exact Mass501.23
IUPAC Name4-[1-[5,7-difluoro-3-methyl-2-(4-methyl-2-pyridinyl)quinolin-4-yl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-6-yl]morpholine
SMILESCc1ccnc(-c2nc3cc(F)cc(F)c3c(N3CC(C)(C)c4ncc(N5CCOCC5)cc43)c2C)c1
InChIInChI=1S/C29H29F2N5O/c1-17-5-6-32-23(11-17)26-18(2)27(25-21(31)12-19(30)13-22(25)34-26)36-16-29(3,4)28-24(36)14-20(15-33-28)35-7-9-37-10-8-35/h5-6,11-15H,7-10,16H2,1-4H3
InChIKeyCISJVWGHERWQHW-UHFFFAOYSA-N
XLogP5.85
TPSA54.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.58
LogP ≤ 55.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 4-[1-[5,7-difluoro-3-methyl-2-(4-methyl-2-pyridinyl)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-(4-methyl-2-pyridinyl)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-(4-methyl-2-pyridinyl)quinolin-4-yl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-6-yl]morpholine (CID 67284623) is 4-[1-[5,7-difluoro-3-methyl-2-(4-methyl-2-pyridinyl)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-(4-methyl-2-pyridinyl)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-(4-methyl-2-pyridinyl)quinolin-4-yl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-6-yl]morpholine is Cc1ccnc(-c2nc3cc(F)cc(F)c3c(N3CC(C)(C)c4ncc(N5CCOCC5)cc43)c2C)c1.
What is the InChIKey of 4-[1-[5,7-difluoro-3-methyl-2-(4-methyl-2-pyridinyl)quinolin-4-yl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-6-yl]morpholine?
The InChIKey is CISJVWGHERWQHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29F2N5O/c1-17-5-6-32-23(11-17)26-18(2)27(25-21(31)12-19(30)13-22(25)34-26)36-16-29(3,4)28-24(36)14-20(15-33-28)35-7-9-37-10-8-35/h5-6,11-15H,7-10,16H2,1-4H3.
What are the key properties of 4-[1-[5,7-difluoro-3-methyl-2-(4-methyl-2-pyridinyl)quinolin-4-yl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-6-yl]morpholine?
4-[1-[5,7-difluoro-3-methyl-2-(4-methyl-2-pyridinyl)quinolin-4-yl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-6-yl]morpholine has a molecular weight of 501.58 g/mol, XLogP of 5.85, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[5,7-difluoro-3-methyl-2-(4-methyl-2-pyridinyl)quinolin-4-yl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-6-yl]morpholine is sourced from PubChem (CID 67284623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).