4-[3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)piperidin-1-yl]-8-methoxy-2-methylquinoline

C21H25N5O — CID 133388588

IUPAC4-[3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)piperidin-1-yl]-8-methoxy-2-methylquinoline
SMILESCOc1cccc2c(N3CCCC(c4nnc5n4CCC5)C3)cc(C)nc12
InChIInChI=1S/C21H25N5O/c1-14-12-17(16-7-3-8-18(27-2)20(16)22-14)25-10-4-6-15(13-25)21-24-23-19-9-5-11-26(19)21/h3,7-8,12,15H,4-6,9-11,13H2,1-2H3
InChIKeyIGHAYKSELDMJOU-UHFFFAOYSA-N
MW363.47 g/mol
LogP3.47
Rot. Bonds3

About 4-[3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)piperidin-1-yl]-8-methoxy-2-methylquinoline

4-[3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)piperidin-1-yl]-8-methoxy-2-methylquinoline (PubChem CID 133388588) has the molecular formula C21H25N5O and a molecular weight of 363.47 g/mol. Its IUPAC name is 4-[3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)piperidin-1-yl]-8-methoxy-2-methylquinoline.

Molecular Properties

Compound Name4-[3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)piperidin-1-yl]-8-methoxy-2-methylquinoline
PubChem CID133388588
Molecular FormulaC21H25N5O
Molecular Weight363.47 g/mol
Exact Mass363.21
IUPAC Name4-[3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)piperidin-1-yl]-8-methoxy-2-methylquinoline
SMILESCOc1cccc2c(N3CCCC(c4nnc5n4CCC5)C3)cc(C)nc12
InChIInChI=1S/C21H25N5O/c1-14-12-17(16-7-3-8-18(27-2)20(16)22-14)25-10-4-6-15(13-25)21-24-23-19-9-5-11-26(19)21/h3,7-8,12,15H,4-6,9-11,13H2,1-2H3
InChIKeyIGHAYKSELDMJOU-UHFFFAOYSA-N
XLogP3.47
TPSA56.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.47
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)piperidin-1-yl]-8-methoxy-2-methylquinoline?
The IUPAC name of 4-[3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)piperidin-1-yl]-8-methoxy-2-methylquinoline (CID 133388588) is 4-[3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)piperidin-1-yl]-8-methoxy-2-methylquinoline.
What is the SMILES notation for 4-[3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)piperidin-1-yl]-8-methoxy-2-methylquinoline?
The canonical SMILES for 4-[3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)piperidin-1-yl]-8-methoxy-2-methylquinoline is COc1cccc2c(N3CCCC(c4nnc5n4CCC5)C3)cc(C)nc12.
What is the InChIKey of 4-[3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)piperidin-1-yl]-8-methoxy-2-methylquinoline?
The InChIKey is IGHAYKSELDMJOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5O/c1-14-12-17(16-7-3-8-18(27-2)20(16)22-14)25-10-4-6-15(13-25)21-24-23-19-9-5-11-26(19)21/h3,7-8,12,15H,4-6,9-11,13H2,1-2H3.
What are the key properties of 4-[3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)piperidin-1-yl]-8-methoxy-2-methylquinoline?
4-[3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)piperidin-1-yl]-8-methoxy-2-methylquinoline has a molecular weight of 363.47 g/mol, XLogP of 3.47, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)piperidin-1-yl]-8-methoxy-2-methylquinoline is sourced from PubChem (CID 133388588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).