1-[[1-(2-methylbutan-2-yl)tetrazol-5-yl]-pyridin-3-ylmethyl]-3,4-dihydro-2H-quinoline

C21H26N6 — CID 655113

IUPAC1-[[1-(2-methylbutan-2-yl)tetrazol-5-yl]-pyridin-3-ylmethyl]-3,4-dihydro-2H-quinoline
SMILESCCC(C)(C)n1nnnc1C(c1cccnc1)N1CCCc2ccccc21
InChIInChI=1S/C21H26N6/c1-4-21(2,3)27-20(23-24-25-27)19(17-10-7-13-22-15-17)26-14-8-11-16-9-5-6-12-18(16)26/h5-7,9-10,12-13,15,19H,4,8,11,14H2,1-3H3
InChIKeySJUUMHUCSXKYHI-UHFFFAOYSA-N
MW362.48 g/mol
LogP3.76
Rot. Bonds5

About 1-[[1-(2-methylbutan-2-yl)tetrazol-5-yl]-pyridin-3-ylmethyl]-3,4-dihydro-2H-quinoline

1-[[1-(2-methylbutan-2-yl)tetrazol-5-yl]-pyridin-3-ylmethyl]-3,4-dihydro-2H-quinoline (PubChem CID 655113) has the molecular formula C21H26N6 and a molecular weight of 362.48 g/mol. Its IUPAC name is 1-[[1-(2-methylbutan-2-yl)tetrazol-5-yl]-pyridin-3-ylmethyl]-3,4-dihydro-2H-quinoline.

Molecular Properties

Compound Name1-[[1-(2-methylbutan-2-yl)tetrazol-5-yl]-pyridin-3-ylmethyl]-3,4-dihydro-2H-quinoline
PubChem CID655113
Molecular FormulaC21H26N6
Molecular Weight362.48 g/mol
Exact Mass362.22
IUPAC Name1-[[1-(2-methylbutan-2-yl)tetrazol-5-yl]-pyridin-3-ylmethyl]-3,4-dihydro-2H-quinoline
SMILESCCC(C)(C)n1nnnc1C(c1cccnc1)N1CCCc2ccccc21
InChIInChI=1S/C21H26N6/c1-4-21(2,3)27-20(23-24-25-27)19(17-10-7-13-22-15-17)26-14-8-11-16-9-5-6-12-18(16)26/h5-7,9-10,12-13,15,19H,4,8,11,14H2,1-3H3
InChIKeySJUUMHUCSXKYHI-UHFFFAOYSA-N
XLogP3.76
TPSA59.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.48
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[[1-(2-methylbutan-2-yl)tetrazol-5-yl]-pyridin-3-ylmethyl]-3,4-dihydro-2H-quinoline?
The IUPAC name of 1-[[1-(2-methylbutan-2-yl)tetrazol-5-yl]-pyridin-3-ylmethyl]-3,4-dihydro-2H-quinoline (CID 655113) is 1-[[1-(2-methylbutan-2-yl)tetrazol-5-yl]-pyridin-3-ylmethyl]-3,4-dihydro-2H-quinoline.
What is the SMILES notation for 1-[[1-(2-methylbutan-2-yl)tetrazol-5-yl]-pyridin-3-ylmethyl]-3,4-dihydro-2H-quinoline?
The canonical SMILES for 1-[[1-(2-methylbutan-2-yl)tetrazol-5-yl]-pyridin-3-ylmethyl]-3,4-dihydro-2H-quinoline is CCC(C)(C)n1nnnc1C(c1cccnc1)N1CCCc2ccccc21.
What is the InChIKey of 1-[[1-(2-methylbutan-2-yl)tetrazol-5-yl]-pyridin-3-ylmethyl]-3,4-dihydro-2H-quinoline?
The InChIKey is SJUUMHUCSXKYHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N6/c1-4-21(2,3)27-20(23-24-25-27)19(17-10-7-13-22-15-17)26-14-8-11-16-9-5-6-12-18(16)26/h5-7,9-10,12-13,15,19H,4,8,11,14H2,1-3H3.
What are the key properties of 1-[[1-(2-methylbutan-2-yl)tetrazol-5-yl]-pyridin-3-ylmethyl]-3,4-dihydro-2H-quinoline?
1-[[1-(2-methylbutan-2-yl)tetrazol-5-yl]-pyridin-3-ylmethyl]-3,4-dihydro-2H-quinoline has a molecular weight of 362.48 g/mol, XLogP of 3.76, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-(2-methylbutan-2-yl)tetrazol-5-yl]-pyridin-3-ylmethyl]-3,4-dihydro-2H-quinoline is sourced from PubChem (CID 655113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).