(1S,4S)-2-methyl-5-[5-(4-propan-2-ylpiperazin-1-yl)pentan-2-yl]-2,5-diazabicyclo[2.2.1]heptane

C18H36N4 — CID 131971983

IUPAC(1S,4S)-2-methyl-5-[5-(4-propan-2-ylpiperazin-1-yl)pentan-2-yl]-2,5-diazabicyclo[2.2.1]heptane
SMILESCC(C)N1CCN(CCCC(C)N2C[C@@H]3C[C@H]2CN3C)CC1
InChIInChI=1S/C18H36N4/c1-15(2)21-10-8-20(9-11-21)7-5-6-16(3)22-14-17-12-18(22)13-19(17)4/h15-18H,5-14H2,1-4H3/t16?,17-,18-/m0/s1
InChIKeyFLTHDEAIKXURIJ-FQECFTEESA-N
MW308.51 g/mol
LogP1.57
Rot. Bonds6

About (1S,4S)-2-methyl-5-[5-(4-propan-2-ylpiperazin-1-yl)pentan-2-yl]-2,5-diazabicyclo[2.2.1]heptane

(1S,4S)-2-methyl-5-[5-(4-propan-2-ylpiperazin-1-yl)pentan-2-yl]-2,5-diazabicyclo[2.2.1]heptane (PubChem CID 131971983) has the molecular formula C18H36N4 and a molecular weight of 308.51 g/mol. Its IUPAC name is (1S,4S)-2-methyl-5-[5-(4-propan-2-ylpiperazin-1-yl)pentan-2-yl]-2,5-diazabicyclo[2.2.1]heptane.

Molecular Properties

Compound Name(1S,4S)-2-methyl-5-[5-(4-propan-2-ylpiperazin-1-yl)pentan-2-yl]-2,5-diazabicyclo[2.2.1]heptane
PubChem CID131971983
Molecular FormulaC18H36N4
Molecular Weight308.51 g/mol
Exact Mass308.29
IUPAC Name(1S,4S)-2-methyl-5-[5-(4-propan-2-ylpiperazin-1-yl)pentan-2-yl]-2,5-diazabicyclo[2.2.1]heptane
SMILESCC(C)N1CCN(CCCC(C)N2C[C@@H]3C[C@H]2CN3C)CC1
InChIInChI=1S/C18H36N4/c1-15(2)21-10-8-20(9-11-21)7-5-6-16(3)22-14-17-12-18(22)13-19(17)4/h15-18H,5-14H2,1-4H3/t16?,17-,18-/m0/s1
InChIKeyFLTHDEAIKXURIJ-FQECFTEESA-N
XLogP1.57
TPSA12.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.51
LogP ≤ 51.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1S,4S)-2-methyl-5-[5-(4-propan-2-ylpiperazin-1-yl)pentan-2-yl]-2,5-diazabicyclo[2.2.1]heptane?
The IUPAC name of (1S,4S)-2-methyl-5-[5-(4-propan-2-ylpiperazin-1-yl)pentan-2-yl]-2,5-diazabicyclo[2.2.1]heptane (CID 131971983) is (1S,4S)-2-methyl-5-[5-(4-propan-2-ylpiperazin-1-yl)pentan-2-yl]-2,5-diazabicyclo[2.2.1]heptane.
What is the SMILES notation for (1S,4S)-2-methyl-5-[5-(4-propan-2-ylpiperazin-1-yl)pentan-2-yl]-2,5-diazabicyclo[2.2.1]heptane?
The canonical SMILES for (1S,4S)-2-methyl-5-[5-(4-propan-2-ylpiperazin-1-yl)pentan-2-yl]-2,5-diazabicyclo[2.2.1]heptane is CC(C)N1CCN(CCCC(C)N2C[C@@H]3C[C@H]2CN3C)CC1.
What is the InChIKey of (1S,4S)-2-methyl-5-[5-(4-propan-2-ylpiperazin-1-yl)pentan-2-yl]-2,5-diazabicyclo[2.2.1]heptane?
The InChIKey is FLTHDEAIKXURIJ-FQECFTEESA-N. The full InChI is InChI=1S/C18H36N4/c1-15(2)21-10-8-20(9-11-21)7-5-6-16(3)22-14-17-12-18(22)13-19(17)4/h15-18H,5-14H2,1-4H3/t16?,17-,18-/m0/s1.
What are the key properties of (1S,4S)-2-methyl-5-[5-(4-propan-2-ylpiperazin-1-yl)pentan-2-yl]-2,5-diazabicyclo[2.2.1]heptane?
(1S,4S)-2-methyl-5-[5-(4-propan-2-ylpiperazin-1-yl)pentan-2-yl]-2,5-diazabicyclo[2.2.1]heptane has a molecular weight of 308.51 g/mol, XLogP of 1.57, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S)-2-methyl-5-[5-(4-propan-2-ylpiperazin-1-yl)pentan-2-yl]-2,5-diazabicyclo[2.2.1]heptane is sourced from PubChem (CID 131971983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).