3-[7-[(6-amino-2-pyridinyl)methoxy]-1-(2,2-dimethylpropanoyl)-3-(4-methoxybenzoyl)indolizin-2-yl]-2,2-dimethylpropanamide

C32H36N4O5 — CID 58505698

IUPAC3-[7-[(6-amino-2-pyridinyl)methoxy]-1-(2,2-dimethylpropanoyl)-3-(4-methoxybenzoyl)indolizin-2-yl]-2,2-dimethylpropanamide
SMILESCOc1ccc(C(=O)c2c(CC(C)(C)C(N)=O)c(C(=O)C(C)(C)C)c3cc(OCc4cccc(N)n4)ccn23)cc1
InChIInChI=1S/C32H36N4O5/c1-31(2,3)29(38)26-23(17-32(4,5)30(34)39)27(28(37)19-10-12-21(40-6)13-11-19)36-15-14-22(16-24(26)36)41-18-20-8-7-9-25(33)35-20/h7-16H,17-18H2,1-6H3,(H2,33,35)(H2,34,39)
InChIKeyXTLFMBFLNFFBMW-UHFFFAOYSA-N
MW556.66 g/mol
LogP5.02
Rot. Bonds10

About 3-[7-[(6-amino-2-pyridinyl)methoxy]-1-(2,2-dimethylpropanoyl)-3-(4-methoxybenzoyl)indolizin-2-yl]-2,2-dimethylpropanamide

3-[7-[(6-amino-2-pyridinyl)methoxy]-1-(2,2-dimethylpropanoyl)-3-(4-methoxybenzoyl)indolizin-2-yl]-2,2-dimethylpropanamide (PubChem CID 58505698) has the molecular formula C32H36N4O5 and a molecular weight of 556.66 g/mol. Its IUPAC name is 3-[7-[(6-amino-2-pyridinyl)methoxy]-1-(2,2-dimethylpropanoyl)-3-(4-methoxybenzoyl)indolizin-2-yl]-2,2-dimethylpropanamide.

Molecular Properties

Compound Name3-[7-[(6-amino-2-pyridinyl)methoxy]-1-(2,2-dimethylpropanoyl)-3-(4-methoxybenzoyl)indolizin-2-yl]-2,2-dimethylpropanamide
PubChem CID58505698
Molecular FormulaC32H36N4O5
Molecular Weight556.66 g/mol
Exact Mass556.27
IUPAC Name3-[7-[(6-amino-2-pyridinyl)methoxy]-1-(2,2-dimethylpropanoyl)-3-(4-methoxybenzoyl)indolizin-2-yl]-2,2-dimethylpropanamide
SMILESCOc1ccc(C(=O)c2c(CC(C)(C)C(N)=O)c(C(=O)C(C)(C)C)c3cc(OCc4cccc(N)n4)ccn23)cc1
InChIInChI=1S/C32H36N4O5/c1-31(2,3)29(38)26-23(17-32(4,5)30(34)39)27(28(37)19-10-12-21(40-6)13-11-19)36-15-14-22(16-24(26)36)41-18-20-8-7-9-25(33)35-20/h7-16H,17-18H2,1-6H3,(H2,33,35)(H2,34,39)
InChIKeyXTLFMBFLNFFBMW-UHFFFAOYSA-N
XLogP5.02
TPSA139.01 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.66
LogP ≤ 55.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[7-[(6-amino-2-pyridinyl)methoxy]-1-(2,2-dimethylpropanoyl)-3-(4-methoxybenzoyl)indolizin-2-yl]-2,2-dimethylpropanamide?
The IUPAC name of 3-[7-[(6-amino-2-pyridinyl)methoxy]-1-(2,2-dimethylpropanoyl)-3-(4-methoxybenzoyl)indolizin-2-yl]-2,2-dimethylpropanamide (CID 58505698) is 3-[7-[(6-amino-2-pyridinyl)methoxy]-1-(2,2-dimethylpropanoyl)-3-(4-methoxybenzoyl)indolizin-2-yl]-2,2-dimethylpropanamide.
What is the SMILES notation for 3-[7-[(6-amino-2-pyridinyl)methoxy]-1-(2,2-dimethylpropanoyl)-3-(4-methoxybenzoyl)indolizin-2-yl]-2,2-dimethylpropanamide?
The canonical SMILES for 3-[7-[(6-amino-2-pyridinyl)methoxy]-1-(2,2-dimethylpropanoyl)-3-(4-methoxybenzoyl)indolizin-2-yl]-2,2-dimethylpropanamide is COc1ccc(C(=O)c2c(CC(C)(C)C(N)=O)c(C(=O)C(C)(C)C)c3cc(OCc4cccc(N)n4)ccn23)cc1.
What is the InChIKey of 3-[7-[(6-amino-2-pyridinyl)methoxy]-1-(2,2-dimethylpropanoyl)-3-(4-methoxybenzoyl)indolizin-2-yl]-2,2-dimethylpropanamide?
The InChIKey is XTLFMBFLNFFBMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36N4O5/c1-31(2,3)29(38)26-23(17-32(4,5)30(34)39)27(28(37)19-10-12-21(40-6)13-11-19)36-15-14-22(16-24(26)36)41-18-20-8-7-9-25(33)35-20/h7-16H,17-18H2,1-6H3,(H2,33,35)(H2,34,39).
What are the key properties of 3-[7-[(6-amino-2-pyridinyl)methoxy]-1-(2,2-dimethylpropanoyl)-3-(4-methoxybenzoyl)indolizin-2-yl]-2,2-dimethylpropanamide?
3-[7-[(6-amino-2-pyridinyl)methoxy]-1-(2,2-dimethylpropanoyl)-3-(4-methoxybenzoyl)indolizin-2-yl]-2,2-dimethylpropanamide has a molecular weight of 556.66 g/mol, XLogP of 5.02, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[7-[(6-amino-2-pyridinyl)methoxy]-1-(2,2-dimethylpropanoyl)-3-(4-methoxybenzoyl)indolizin-2-yl]-2,2-dimethylpropanamide is sourced from PubChem (CID 58505698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).