4-[7-[3-cyano-4-(oxan-4-yloxy)phenyl]furo[3,2-b]pyridin-2-yl]-N-(2-methoxyethyl)-N-methylbenzamide

C30H29N3O5 — CID 71680016

IUPAC4-[7-[3-cyano-4-(oxan-4-yloxy)phenyl]furo[3,2-b]pyridin-2-yl]-N-(2-methoxyethyl)-N-methylbenzamide
SMILESCOCCN(C)C(=O)c1ccc(-c2cc3nccc(-c4ccc(OC5CCOCC5)c(C#N)c4)c3o2)cc1
InChIInChI=1S/C30H29N3O5/c1-33(13-16-35-2)30(34)21-5-3-20(4-6-21)28-18-26-29(38-28)25(9-12-32-26)22-7-8-27(23(17-22)19-31)37-24-10-14-36-15-11-24/h3-9,12,17-18,24H,10-11,13-16H2,1-2H3
InChIKeyGCXFFAHTQWKXBW-UHFFFAOYSA-N
MW511.58 g/mol
LogP5.31
Rot. Bonds8

About 4-[7-[3-cyano-4-(oxan-4-yloxy)phenyl]furo[3,2-b]pyridin-2-yl]-N-(2-methoxyethyl)-N-methylbenzamide

4-[7-[3-cyano-4-(oxan-4-yloxy)phenyl]furo[3,2-b]pyridin-2-yl]-N-(2-methoxyethyl)-N-methylbenzamide (PubChem CID 71680016) has the molecular formula C30H29N3O5 and a molecular weight of 511.58 g/mol. Its IUPAC name is 4-[7-[3-cyano-4-(oxan-4-yloxy)phenyl]furo[3,2-b]pyridin-2-yl]-N-(2-methoxyethyl)-N-methylbenzamide.

Molecular Properties

Compound Name4-[7-[3-cyano-4-(oxan-4-yloxy)phenyl]furo[3,2-b]pyridin-2-yl]-N-(2-methoxyethyl)-N-methylbenzamide
PubChem CID71680016
Molecular FormulaC30H29N3O5
Molecular Weight511.58 g/mol
Exact Mass511.21
IUPAC Name4-[7-[3-cyano-4-(oxan-4-yloxy)phenyl]furo[3,2-b]pyridin-2-yl]-N-(2-methoxyethyl)-N-methylbenzamide
SMILESCOCCN(C)C(=O)c1ccc(-c2cc3nccc(-c4ccc(OC5CCOCC5)c(C#N)c4)c3o2)cc1
InChIInChI=1S/C30H29N3O5/c1-33(13-16-35-2)30(34)21-5-3-20(4-6-21)28-18-26-29(38-28)25(9-12-32-26)22-7-8-27(23(17-22)19-31)37-24-10-14-36-15-11-24/h3-9,12,17-18,24H,10-11,13-16H2,1-2H3
InChIKeyGCXFFAHTQWKXBW-UHFFFAOYSA-N
XLogP5.31
TPSA97.82 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.58
LogP ≤ 55.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[7-[3-cyano-4-(oxan-4-yloxy)phenyl]furo[3,2-b]pyridin-2-yl]-N-(2-methoxyethyl)-N-methylbenzamide?
The IUPAC name of 4-[7-[3-cyano-4-(oxan-4-yloxy)phenyl]furo[3,2-b]pyridin-2-yl]-N-(2-methoxyethyl)-N-methylbenzamide (CID 71680016) is 4-[7-[3-cyano-4-(oxan-4-yloxy)phenyl]furo[3,2-b]pyridin-2-yl]-N-(2-methoxyethyl)-N-methylbenzamide.
What is the SMILES notation for 4-[7-[3-cyano-4-(oxan-4-yloxy)phenyl]furo[3,2-b]pyridin-2-yl]-N-(2-methoxyethyl)-N-methylbenzamide?
The canonical SMILES for 4-[7-[3-cyano-4-(oxan-4-yloxy)phenyl]furo[3,2-b]pyridin-2-yl]-N-(2-methoxyethyl)-N-methylbenzamide is COCCN(C)C(=O)c1ccc(-c2cc3nccc(-c4ccc(OC5CCOCC5)c(C#N)c4)c3o2)cc1.
What is the InChIKey of 4-[7-[3-cyano-4-(oxan-4-yloxy)phenyl]furo[3,2-b]pyridin-2-yl]-N-(2-methoxyethyl)-N-methylbenzamide?
The InChIKey is GCXFFAHTQWKXBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29N3O5/c1-33(13-16-35-2)30(34)21-5-3-20(4-6-21)28-18-26-29(38-28)25(9-12-32-26)22-7-8-27(23(17-22)19-31)37-24-10-14-36-15-11-24/h3-9,12,17-18,24H,10-11,13-16H2,1-2H3.
What are the key properties of 4-[7-[3-cyano-4-(oxan-4-yloxy)phenyl]furo[3,2-b]pyridin-2-yl]-N-(2-methoxyethyl)-N-methylbenzamide?
4-[7-[3-cyano-4-(oxan-4-yloxy)phenyl]furo[3,2-b]pyridin-2-yl]-N-(2-methoxyethyl)-N-methylbenzamide has a molecular weight of 511.58 g/mol, XLogP of 5.31, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[7-[3-cyano-4-(oxan-4-yloxy)phenyl]furo[3,2-b]pyridin-2-yl]-N-(2-methoxyethyl)-N-methylbenzamide is sourced from PubChem (CID 71680016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).