2-[5-(imidazo[4,5-b]pyridin-3-ylmethyl)-3-methoxy-2-phenylmethoxyphenoxy]-1-(6-methoxy-3-pyridinyl)propan-1-one

C30H28N4O5 — CID 164560445

IUPAC2-[5-(imidazo[4,5-b]pyridin-3-ylmethyl)-3-methoxy-2-phenylmethoxyphenoxy]-1-(6-methoxy-3-pyridinyl)propan-1-one
SMILESCOc1ccc(C(=O)C(C)Oc2cc(Cn3cnc4cccnc43)cc(OC)c2OCc2ccccc2)cn1
InChIInChI=1S/C30H28N4O5/c1-20(28(35)23-11-12-27(37-3)32-16-23)39-26-15-22(17-34-19-33-24-10-7-13-31-30(24)34)14-25(36-2)29(26)38-18-21-8-5-4-6-9-21/h4-16,19-20H,17-18H2,1-3H3
InChIKeyUPTBYLYNRRWGLK-UHFFFAOYSA-N
MW524.58 g/mol
LogP5.12
Rot. Bonds11

About 2-[5-(imidazo[4,5-b]pyridin-3-ylmethyl)-3-methoxy-2-phenylmethoxyphenoxy]-1-(6-methoxy-3-pyridinyl)propan-1-one

2-[5-(imidazo[4,5-b]pyridin-3-ylmethyl)-3-methoxy-2-phenylmethoxyphenoxy]-1-(6-methoxy-3-pyridinyl)propan-1-one (PubChem CID 164560445) has the molecular formula C30H28N4O5 and a molecular weight of 524.58 g/mol. Its IUPAC name is 2-[5-(imidazo[4,5-b]pyridin-3-ylmethyl)-3-methoxy-2-phenylmethoxyphenoxy]-1-(6-methoxy-3-pyridinyl)propan-1-one.

Molecular Properties

Compound Name2-[5-(imidazo[4,5-b]pyridin-3-ylmethyl)-3-methoxy-2-phenylmethoxyphenoxy]-1-(6-methoxy-3-pyridinyl)propan-1-one
PubChem CID164560445
Molecular FormulaC30H28N4O5
Molecular Weight524.58 g/mol
Exact Mass524.21
IUPAC Name2-[5-(imidazo[4,5-b]pyridin-3-ylmethyl)-3-methoxy-2-phenylmethoxyphenoxy]-1-(6-methoxy-3-pyridinyl)propan-1-one
SMILESCOc1ccc(C(=O)C(C)Oc2cc(Cn3cnc4cccnc43)cc(OC)c2OCc2ccccc2)cn1
InChIInChI=1S/C30H28N4O5/c1-20(28(35)23-11-12-27(37-3)32-16-23)39-26-15-22(17-34-19-33-24-10-7-13-31-30(24)34)14-25(36-2)29(26)38-18-21-8-5-4-6-9-21/h4-16,19-20H,17-18H2,1-3H3
InChIKeyUPTBYLYNRRWGLK-UHFFFAOYSA-N
XLogP5.12
TPSA97.59 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.58
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(imidazo[4,5-b]pyridin-3-ylmethyl)-3-methoxy-2-phenylmethoxyphenoxy]-1-(6-methoxy-3-pyridinyl)propan-1-one?
The IUPAC name of 2-[5-(imidazo[4,5-b]pyridin-3-ylmethyl)-3-methoxy-2-phenylmethoxyphenoxy]-1-(6-methoxy-3-pyridinyl)propan-1-one (CID 164560445) is 2-[5-(imidazo[4,5-b]pyridin-3-ylmethyl)-3-methoxy-2-phenylmethoxyphenoxy]-1-(6-methoxy-3-pyridinyl)propan-1-one.
What is the SMILES notation for 2-[5-(imidazo[4,5-b]pyridin-3-ylmethyl)-3-methoxy-2-phenylmethoxyphenoxy]-1-(6-methoxy-3-pyridinyl)propan-1-one?
The canonical SMILES for 2-[5-(imidazo[4,5-b]pyridin-3-ylmethyl)-3-methoxy-2-phenylmethoxyphenoxy]-1-(6-methoxy-3-pyridinyl)propan-1-one is COc1ccc(C(=O)C(C)Oc2cc(Cn3cnc4cccnc43)cc(OC)c2OCc2ccccc2)cn1.
What is the InChIKey of 2-[5-(imidazo[4,5-b]pyridin-3-ylmethyl)-3-methoxy-2-phenylmethoxyphenoxy]-1-(6-methoxy-3-pyridinyl)propan-1-one?
The InChIKey is UPTBYLYNRRWGLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28N4O5/c1-20(28(35)23-11-12-27(37-3)32-16-23)39-26-15-22(17-34-19-33-24-10-7-13-31-30(24)34)14-25(36-2)29(26)38-18-21-8-5-4-6-9-21/h4-16,19-20H,17-18H2,1-3H3.
What are the key properties of 2-[5-(imidazo[4,5-b]pyridin-3-ylmethyl)-3-methoxy-2-phenylmethoxyphenoxy]-1-(6-methoxy-3-pyridinyl)propan-1-one?
2-[5-(imidazo[4,5-b]pyridin-3-ylmethyl)-3-methoxy-2-phenylmethoxyphenoxy]-1-(6-methoxy-3-pyridinyl)propan-1-one has a molecular weight of 524.58 g/mol, XLogP of 5.12, 11 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(imidazo[4,5-b]pyridin-3-ylmethyl)-3-methoxy-2-phenylmethoxyphenoxy]-1-(6-methoxy-3-pyridinyl)propan-1-one is sourced from PubChem (CID 164560445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).