4-[(1-tert-butyltetrazol-5-yl)-piperidin-1-ylmethyl]-6-methoxyquinoline

C21H28N6O — CID 70687031

IUPAC4-[(1-tert-butyltetrazol-5-yl)-piperidin-1-ylmethyl]-6-methoxyquinoline
SMILESCOc1ccc2nccc(C(c3nnnn3C(C)(C)C)N3CCCCC3)c2c1
InChIInChI=1S/C21H28N6O/c1-21(2,3)27-20(23-24-25-27)19(26-12-6-5-7-13-26)16-10-11-22-18-9-8-15(28-4)14-17(16)18/h8-11,14,19H,5-7,12-13H2,1-4H3
InChIKeyOKVBRNZRFUMIDQ-UHFFFAOYSA-N
MW380.50 g/mol
LogP3.56
Rot. Bonds4

About 4-[(1-tert-butyltetrazol-5-yl)-piperidin-1-ylmethyl]-6-methoxyquinoline

4-[(1-tert-butyltetrazol-5-yl)-piperidin-1-ylmethyl]-6-methoxyquinoline (PubChem CID 70687031) has the molecular formula C21H28N6O and a molecular weight of 380.50 g/mol. Its IUPAC name is 4-[(1-tert-butyltetrazol-5-yl)-piperidin-1-ylmethyl]-6-methoxyquinoline.

Molecular Properties

Compound Name4-[(1-tert-butyltetrazol-5-yl)-piperidin-1-ylmethyl]-6-methoxyquinoline
PubChem CID70687031
Molecular FormulaC21H28N6O
Molecular Weight380.50 g/mol
Exact Mass380.23
IUPAC Name4-[(1-tert-butyltetrazol-5-yl)-piperidin-1-ylmethyl]-6-methoxyquinoline
SMILESCOc1ccc2nccc(C(c3nnnn3C(C)(C)C)N3CCCCC3)c2c1
InChIInChI=1S/C21H28N6O/c1-21(2,3)27-20(23-24-25-27)19(26-12-6-5-7-13-26)16-10-11-22-18-9-8-15(28-4)14-17(16)18/h8-11,14,19H,5-7,12-13H2,1-4H3
InChIKeyOKVBRNZRFUMIDQ-UHFFFAOYSA-N
XLogP3.56
TPSA68.96 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.50
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[(1-tert-butyltetrazol-5-yl)-piperidin-1-ylmethyl]-6-methoxyquinoline?
The IUPAC name of 4-[(1-tert-butyltetrazol-5-yl)-piperidin-1-ylmethyl]-6-methoxyquinoline (CID 70687031) is 4-[(1-tert-butyltetrazol-5-yl)-piperidin-1-ylmethyl]-6-methoxyquinoline.
What is the SMILES notation for 4-[(1-tert-butyltetrazol-5-yl)-piperidin-1-ylmethyl]-6-methoxyquinoline?
The canonical SMILES for 4-[(1-tert-butyltetrazol-5-yl)-piperidin-1-ylmethyl]-6-methoxyquinoline is COc1ccc2nccc(C(c3nnnn3C(C)(C)C)N3CCCCC3)c2c1.
What is the InChIKey of 4-[(1-tert-butyltetrazol-5-yl)-piperidin-1-ylmethyl]-6-methoxyquinoline?
The InChIKey is OKVBRNZRFUMIDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N6O/c1-21(2,3)27-20(23-24-25-27)19(26-12-6-5-7-13-26)16-10-11-22-18-9-8-15(28-4)14-17(16)18/h8-11,14,19H,5-7,12-13H2,1-4H3.
What are the key properties of 4-[(1-tert-butyltetrazol-5-yl)-piperidin-1-ylmethyl]-6-methoxyquinoline?
4-[(1-tert-butyltetrazol-5-yl)-piperidin-1-ylmethyl]-6-methoxyquinoline has a molecular weight of 380.50 g/mol, XLogP of 3.56, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1-tert-butyltetrazol-5-yl)-piperidin-1-ylmethyl]-6-methoxyquinoline is sourced from PubChem (CID 70687031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).