1-butan-2-yl-5-(2-methoxy-6-propan-2-yl-3-pyridinyl)-3,6-dimethylpyrrolo[3,2-b]pyridine

C22H29N3O — CID 58702847

IUPAC1-butan-2-yl-5-(2-methoxy-6-propan-2-yl-3-pyridinyl)-3,6-dimethylpyrrolo[3,2-b]pyridine
SMILESCCC(C)n1cc(C)c2nc(-c3ccc(C(C)C)nc3OC)c(C)cc21
InChIInChI=1S/C22H29N3O/c1-8-16(6)25-12-15(5)21-19(25)11-14(4)20(24-21)17-9-10-18(13(2)3)23-22(17)26-7/h9-13,16H,8H2,1-7H3
InChIKeyPEFFOKBTSSHVJK-UHFFFAOYSA-N
MW351.49 g/mol
LogP5.82
Rot. Bonds5

About 1-butan-2-yl-5-(2-methoxy-6-propan-2-yl-3-pyridinyl)-3,6-dimethylpyrrolo[3,2-b]pyridine

1-butan-2-yl-5-(2-methoxy-6-propan-2-yl-3-pyridinyl)-3,6-dimethylpyrrolo[3,2-b]pyridine (PubChem CID 58702847) has the molecular formula C22H29N3O and a molecular weight of 351.49 g/mol. Its IUPAC name is 1-butan-2-yl-5-(2-methoxy-6-propan-2-yl-3-pyridinyl)-3,6-dimethylpyrrolo[3,2-b]pyridine.

Molecular Properties

Compound Name1-butan-2-yl-5-(2-methoxy-6-propan-2-yl-3-pyridinyl)-3,6-dimethylpyrrolo[3,2-b]pyridine
PubChem CID58702847
Molecular FormulaC22H29N3O
Molecular Weight351.49 g/mol
Exact Mass351.23
IUPAC Name1-butan-2-yl-5-(2-methoxy-6-propan-2-yl-3-pyridinyl)-3,6-dimethylpyrrolo[3,2-b]pyridine
SMILESCCC(C)n1cc(C)c2nc(-c3ccc(C(C)C)nc3OC)c(C)cc21
InChIInChI=1S/C22H29N3O/c1-8-16(6)25-12-15(5)21-19(25)11-14(4)20(24-21)17-9-10-18(13(2)3)23-22(17)26-7/h9-13,16H,8H2,1-7H3
InChIKeyPEFFOKBTSSHVJK-UHFFFAOYSA-N
XLogP5.82
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500351.49
LogP ≤ 55.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-butan-2-yl-5-(2-methoxy-6-propan-2-yl-3-pyridinyl)-3,6-dimethylpyrrolo[3,2-b]pyridine?
The IUPAC name of 1-butan-2-yl-5-(2-methoxy-6-propan-2-yl-3-pyridinyl)-3,6-dimethylpyrrolo[3,2-b]pyridine (CID 58702847) is 1-butan-2-yl-5-(2-methoxy-6-propan-2-yl-3-pyridinyl)-3,6-dimethylpyrrolo[3,2-b]pyridine.
What is the SMILES notation for 1-butan-2-yl-5-(2-methoxy-6-propan-2-yl-3-pyridinyl)-3,6-dimethylpyrrolo[3,2-b]pyridine?
The canonical SMILES for 1-butan-2-yl-5-(2-methoxy-6-propan-2-yl-3-pyridinyl)-3,6-dimethylpyrrolo[3,2-b]pyridine is CCC(C)n1cc(C)c2nc(-c3ccc(C(C)C)nc3OC)c(C)cc21.
What is the InChIKey of 1-butan-2-yl-5-(2-methoxy-6-propan-2-yl-3-pyridinyl)-3,6-dimethylpyrrolo[3,2-b]pyridine?
The InChIKey is PEFFOKBTSSHVJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O/c1-8-16(6)25-12-15(5)21-19(25)11-14(4)20(24-21)17-9-10-18(13(2)3)23-22(17)26-7/h9-13,16H,8H2,1-7H3.
What are the key properties of 1-butan-2-yl-5-(2-methoxy-6-propan-2-yl-3-pyridinyl)-3,6-dimethylpyrrolo[3,2-b]pyridine?
1-butan-2-yl-5-(2-methoxy-6-propan-2-yl-3-pyridinyl)-3,6-dimethylpyrrolo[3,2-b]pyridine has a molecular weight of 351.49 g/mol, XLogP of 5.82, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butan-2-yl-5-(2-methoxy-6-propan-2-yl-3-pyridinyl)-3,6-dimethylpyrrolo[3,2-b]pyridine is sourced from PubChem (CID 58702847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).