(1S,4R)-2-[[2-butyl-5-[(1-methylpiperidin-4-yl)methyl]-1,2,4-triazol-3-yl]methyl]-2-azabicyclo[2.2.1]heptane

C20H35N5 — CID 72868313

IUPAC(1S,4R)-2-[[2-butyl-5-[(1-methylpiperidin-4-yl)methyl]-1,2,4-triazol-3-yl]methyl]-2-azabicyclo[2.2.1]heptane
SMILESCCCCn1nc(CC2CCN(C)CC2)nc1CN1C[C@@H]2CC[C@H]1C2
InChIInChI=1S/C20H35N5/c1-3-4-9-25-20(15-24-14-17-5-6-18(24)12-17)21-19(22-25)13-16-7-10-23(2)11-8-16/h16-18H,3-15H2,1-2H3/t17-,18+/m1/s1
InChIKeyLFOSGXITFVMFAA-MSOLQXFVSA-N
MW345.54 g/mol
LogP2.95
Rot. Bonds7

About (1S,4R)-2-[[2-butyl-5-[(1-methylpiperidin-4-yl)methyl]-1,2,4-triazol-3-yl]methyl]-2-azabicyclo[2.2.1]heptane

(1S,4R)-2-[[2-butyl-5-[(1-methylpiperidin-4-yl)methyl]-1,2,4-triazol-3-yl]methyl]-2-azabicyclo[2.2.1]heptane (PubChem CID 72868313) has the molecular formula C20H35N5 and a molecular weight of 345.54 g/mol. Its IUPAC name is (1S,4R)-2-[[2-butyl-5-[(1-methylpiperidin-4-yl)methyl]-1,2,4-triazol-3-yl]methyl]-2-azabicyclo[2.2.1]heptane.

Molecular Properties

Compound Name(1S,4R)-2-[[2-butyl-5-[(1-methylpiperidin-4-yl)methyl]-1,2,4-triazol-3-yl]methyl]-2-azabicyclo[2.2.1]heptane
PubChem CID72868313
Molecular FormulaC20H35N5
Molecular Weight345.54 g/mol
Exact Mass345.29
IUPAC Name(1S,4R)-2-[[2-butyl-5-[(1-methylpiperidin-4-yl)methyl]-1,2,4-triazol-3-yl]methyl]-2-azabicyclo[2.2.1]heptane
SMILESCCCCn1nc(CC2CCN(C)CC2)nc1CN1C[C@@H]2CC[C@H]1C2
InChIInChI=1S/C20H35N5/c1-3-4-9-25-20(15-24-14-17-5-6-18(24)12-17)21-19(22-25)13-16-7-10-23(2)11-8-16/h16-18H,3-15H2,1-2H3/t17-,18+/m1/s1
InChIKeyLFOSGXITFVMFAA-MSOLQXFVSA-N
XLogP2.95
TPSA37.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.54
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (1S,4R)-2-[[2-butyl-5-[(1-methylpiperidin-4-yl)methyl]-1,2,4-triazol-3-yl]methyl]-2-azabicyclo[2.2.1]heptane?
The IUPAC name of (1S,4R)-2-[[2-butyl-5-[(1-methylpiperidin-4-yl)methyl]-1,2,4-triazol-3-yl]methyl]-2-azabicyclo[2.2.1]heptane (CID 72868313) is (1S,4R)-2-[[2-butyl-5-[(1-methylpiperidin-4-yl)methyl]-1,2,4-triazol-3-yl]methyl]-2-azabicyclo[2.2.1]heptane.
What is the SMILES notation for (1S,4R)-2-[[2-butyl-5-[(1-methylpiperidin-4-yl)methyl]-1,2,4-triazol-3-yl]methyl]-2-azabicyclo[2.2.1]heptane?
The canonical SMILES for (1S,4R)-2-[[2-butyl-5-[(1-methylpiperidin-4-yl)methyl]-1,2,4-triazol-3-yl]methyl]-2-azabicyclo[2.2.1]heptane is CCCCn1nc(CC2CCN(C)CC2)nc1CN1C[C@@H]2CC[C@H]1C2.
What is the InChIKey of (1S,4R)-2-[[2-butyl-5-[(1-methylpiperidin-4-yl)methyl]-1,2,4-triazol-3-yl]methyl]-2-azabicyclo[2.2.1]heptane?
The InChIKey is LFOSGXITFVMFAA-MSOLQXFVSA-N. The full InChI is InChI=1S/C20H35N5/c1-3-4-9-25-20(15-24-14-17-5-6-18(24)12-17)21-19(22-25)13-16-7-10-23(2)11-8-16/h16-18H,3-15H2,1-2H3/t17-,18+/m1/s1.
What are the key properties of (1S,4R)-2-[[2-butyl-5-[(1-methylpiperidin-4-yl)methyl]-1,2,4-triazol-3-yl]methyl]-2-azabicyclo[2.2.1]heptane?
(1S,4R)-2-[[2-butyl-5-[(1-methylpiperidin-4-yl)methyl]-1,2,4-triazol-3-yl]methyl]-2-azabicyclo[2.2.1]heptane has a molecular weight of 345.54 g/mol, XLogP of 2.95, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R)-2-[[2-butyl-5-[(1-methylpiperidin-4-yl)methyl]-1,2,4-triazol-3-yl]methyl]-2-azabicyclo[2.2.1]heptane is sourced from PubChem (CID 72868313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).