9-[4-(3-methylpiperidin-1-yl)piperidin-1-yl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[5,1-b]quinazoline

C20H30N6 — CID 46097483

IUPAC9-[4-(3-methylpiperidin-1-yl)piperidin-1-yl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[5,1-b]quinazoline
SMILESCC1CCCN(C2CCN(c3c4c(nc5ncnn35)CCCC4)CC2)C1
InChIInChI=1S/C20H30N6/c1-15-5-4-10-25(13-15)16-8-11-24(12-9-16)19-17-6-2-3-7-18(17)23-20-21-14-22-26(19)20/h14-16H,2-13H2,1H3
InChIKeyTYQVQLLEOGFQSB-UHFFFAOYSA-N
MW354.50 g/mol
LogP2.70
Rot. Bonds2

About 9-[4-(3-methylpiperidin-1-yl)piperidin-1-yl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[5,1-b]quinazoline

9-[4-(3-methylpiperidin-1-yl)piperidin-1-yl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[5,1-b]quinazoline (PubChem CID 46097483) has the molecular formula C20H30N6 and a molecular weight of 354.50 g/mol. Its IUPAC name is 9-[4-(3-methylpiperidin-1-yl)piperidin-1-yl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[5,1-b]quinazoline.

Molecular Properties

Compound Name9-[4-(3-methylpiperidin-1-yl)piperidin-1-yl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[5,1-b]quinazoline
PubChem CID46097483
Molecular FormulaC20H30N6
Molecular Weight354.50 g/mol
Exact Mass354.25
IUPAC Name9-[4-(3-methylpiperidin-1-yl)piperidin-1-yl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[5,1-b]quinazoline
SMILESCC1CCCN(C2CCN(c3c4c(nc5ncnn35)CCCC4)CC2)C1
InChIInChI=1S/C20H30N6/c1-15-5-4-10-25(13-15)16-8-11-24(12-9-16)19-17-6-2-3-7-18(17)23-20-21-14-22-26(19)20/h14-16H,2-13H2,1H3
InChIKeyTYQVQLLEOGFQSB-UHFFFAOYSA-N
XLogP2.70
TPSA49.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.50
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 9-[4-(3-methylpiperidin-1-yl)piperidin-1-yl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[5,1-b]quinazoline?
The IUPAC name of 9-[4-(3-methylpiperidin-1-yl)piperidin-1-yl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[5,1-b]quinazoline (CID 46097483) is 9-[4-(3-methylpiperidin-1-yl)piperidin-1-yl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[5,1-b]quinazoline.
What is the SMILES notation for 9-[4-(3-methylpiperidin-1-yl)piperidin-1-yl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[5,1-b]quinazoline?
The canonical SMILES for 9-[4-(3-methylpiperidin-1-yl)piperidin-1-yl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[5,1-b]quinazoline is CC1CCCN(C2CCN(c3c4c(nc5ncnn35)CCCC4)CC2)C1.
What is the InChIKey of 9-[4-(3-methylpiperidin-1-yl)piperidin-1-yl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[5,1-b]quinazoline?
The InChIKey is TYQVQLLEOGFQSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N6/c1-15-5-4-10-25(13-15)16-8-11-24(12-9-16)19-17-6-2-3-7-18(17)23-20-21-14-22-26(19)20/h14-16H,2-13H2,1H3.
What are the key properties of 9-[4-(3-methylpiperidin-1-yl)piperidin-1-yl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[5,1-b]quinazoline?
9-[4-(3-methylpiperidin-1-yl)piperidin-1-yl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[5,1-b]quinazoline has a molecular weight of 354.50 g/mol, XLogP of 2.70, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[4-(3-methylpiperidin-1-yl)piperidin-1-yl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[5,1-b]quinazoline is sourced from PubChem (CID 46097483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).