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

C29H30FN5O — CID 50938952

IUPAC4-[1-[7-fluoro-3-methyl-2-(2-methyl-3-pyridinyl)quinolin-4-yl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-6-yl]morpholine
SMILESCc1ncccc1-c1nc2cc(F)ccc2c(N2CC(C)(C)c3ncc(N4CCOCC4)cc32)c1C
InChIInChI=1S/C29H30FN5O/c1-18-26(22-6-5-9-31-19(22)2)33-24-14-20(30)7-8-23(24)27(18)35-17-29(3,4)28-25(35)15-21(16-32-28)34-10-12-36-13-11-34/h5-9,14-16H,10-13,17H2,1-4H3
InChIKeyGOECVYSUOQJCTO-UHFFFAOYSA-N
MW483.59 g/mol
LogP5.71
Rot. Bonds3

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

4-[1-[7-fluoro-3-methyl-2-(2-methyl-3-pyridinyl)quinolin-4-yl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-6-yl]morpholine (PubChem CID 50938952) has the molecular formula C29H30FN5O and a molecular weight of 483.59 g/mol. Its IUPAC name is 4-[1-[7-fluoro-3-methyl-2-(2-methyl-3-pyridinyl)quinolin-4-yl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-6-yl]morpholine.

Molecular Properties

Compound Name4-[1-[7-fluoro-3-methyl-2-(2-methyl-3-pyridinyl)quinolin-4-yl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-6-yl]morpholine
PubChem CID50938952
Molecular FormulaC29H30FN5O
Molecular Weight483.59 g/mol
Exact Mass483.24
IUPAC Name4-[1-[7-fluoro-3-methyl-2-(2-methyl-3-pyridinyl)quinolin-4-yl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-6-yl]morpholine
SMILESCc1ncccc1-c1nc2cc(F)ccc2c(N2CC(C)(C)c3ncc(N4CCOCC4)cc32)c1C
InChIInChI=1S/C29H30FN5O/c1-18-26(22-6-5-9-31-19(22)2)33-24-14-20(30)7-8-23(24)27(18)35-17-29(3,4)28-25(35)15-21(16-32-28)34-10-12-36-13-11-34/h5-9,14-16H,10-13,17H2,1-4H3
InChIKeyGOECVYSUOQJCTO-UHFFFAOYSA-N
XLogP5.71
TPSA54.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.59
LogP ≤ 55.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[1-[7-fluoro-3-methyl-2-(2-methyl-3-pyridinyl)quinolin-4-yl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-6-yl]morpholine?
The IUPAC name of 4-[1-[7-fluoro-3-methyl-2-(2-methyl-3-pyridinyl)quinolin-4-yl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-6-yl]morpholine (CID 50938952) is 4-[1-[7-fluoro-3-methyl-2-(2-methyl-3-pyridinyl)quinolin-4-yl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-6-yl]morpholine.
What is the SMILES notation for 4-[1-[7-fluoro-3-methyl-2-(2-methyl-3-pyridinyl)quinolin-4-yl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-6-yl]morpholine?
The canonical SMILES for 4-[1-[7-fluoro-3-methyl-2-(2-methyl-3-pyridinyl)quinolin-4-yl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-6-yl]morpholine is Cc1ncccc1-c1nc2cc(F)ccc2c(N2CC(C)(C)c3ncc(N4CCOCC4)cc32)c1C.
What is the InChIKey of 4-[1-[7-fluoro-3-methyl-2-(2-methyl-3-pyridinyl)quinolin-4-yl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-6-yl]morpholine?
The InChIKey is GOECVYSUOQJCTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30FN5O/c1-18-26(22-6-5-9-31-19(22)2)33-24-14-20(30)7-8-23(24)27(18)35-17-29(3,4)28-25(35)15-21(16-32-28)34-10-12-36-13-11-34/h5-9,14-16H,10-13,17H2,1-4H3.
What are the key properties of 4-[1-[7-fluoro-3-methyl-2-(2-methyl-3-pyridinyl)quinolin-4-yl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-6-yl]morpholine?
4-[1-[7-fluoro-3-methyl-2-(2-methyl-3-pyridinyl)quinolin-4-yl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-6-yl]morpholine has a molecular weight of 483.59 g/mol, XLogP of 5.71, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[7-fluoro-3-methyl-2-(2-methyl-3-pyridinyl)quinolin-4-yl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-6-yl]morpholine is sourced from PubChem (CID 50938952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).