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

C17H33N3 — CID 134414180

IUPAC(1R,4R,5S)-2-propan-2-yl-5-[(4-propan-2-ylpiperazin-1-yl)methyl]-2-azabicyclo[2.2.1]heptane
SMILESCC(C)N1CCN(C[C@H]2C[C@@H]3C[C@H]2CN3C(C)C)CC1
InChIInChI=1S/C17H33N3/c1-13(2)19-7-5-18(6-8-19)11-15-9-17-10-16(15)12-20(17)14(3)4/h13-17H,5-12H2,1-4H3/t15-,16+,17-/m1/s1
InChIKeyMTQUNJLOYYHEND-IXDOHACOSA-N
MW279.47 g/mol
LogP2.13
Rot. Bonds4

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

(1R,4R,5S)-2-propan-2-yl-5-[(4-propan-2-ylpiperazin-1-yl)methyl]-2-azabicyclo[2.2.1]heptane (PubChem CID 134414180) has the molecular formula C17H33N3 and a molecular weight of 279.47 g/mol. Its IUPAC name is (1R,4R,5S)-2-propan-2-yl-5-[(4-propan-2-ylpiperazin-1-yl)methyl]-2-azabicyclo[2.2.1]heptane.

Molecular Properties

Compound Name(1R,4R,5S)-2-propan-2-yl-5-[(4-propan-2-ylpiperazin-1-yl)methyl]-2-azabicyclo[2.2.1]heptane
PubChem CID134414180
Molecular FormulaC17H33N3
Molecular Weight279.47 g/mol
Exact Mass279.27
IUPAC Name(1R,4R,5S)-2-propan-2-yl-5-[(4-propan-2-ylpiperazin-1-yl)methyl]-2-azabicyclo[2.2.1]heptane
SMILESCC(C)N1CCN(C[C@H]2C[C@@H]3C[C@H]2CN3C(C)C)CC1
InChIInChI=1S/C17H33N3/c1-13(2)19-7-5-18(6-8-19)11-15-9-17-10-16(15)12-20(17)14(3)4/h13-17H,5-12H2,1-4H3/t15-,16+,17-/m1/s1
InChIKeyMTQUNJLOYYHEND-IXDOHACOSA-N
XLogP2.13
TPSA9.72 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.47
LogP ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1R,4R,5S)-2-propan-2-yl-5-[(4-propan-2-ylpiperazin-1-yl)methyl]-2-azabicyclo[2.2.1]heptane?
The IUPAC name of (1R,4R,5S)-2-propan-2-yl-5-[(4-propan-2-ylpiperazin-1-yl)methyl]-2-azabicyclo[2.2.1]heptane (CID 134414180) is (1R,4R,5S)-2-propan-2-yl-5-[(4-propan-2-ylpiperazin-1-yl)methyl]-2-azabicyclo[2.2.1]heptane.
What is the SMILES notation for (1R,4R,5S)-2-propan-2-yl-5-[(4-propan-2-ylpiperazin-1-yl)methyl]-2-azabicyclo[2.2.1]heptane?
The canonical SMILES for (1R,4R,5S)-2-propan-2-yl-5-[(4-propan-2-ylpiperazin-1-yl)methyl]-2-azabicyclo[2.2.1]heptane is CC(C)N1CCN(C[C@H]2C[C@@H]3C[C@H]2CN3C(C)C)CC1.
What is the InChIKey of (1R,4R,5S)-2-propan-2-yl-5-[(4-propan-2-ylpiperazin-1-yl)methyl]-2-azabicyclo[2.2.1]heptane?
The InChIKey is MTQUNJLOYYHEND-IXDOHACOSA-N. The full InChI is InChI=1S/C17H33N3/c1-13(2)19-7-5-18(6-8-19)11-15-9-17-10-16(15)12-20(17)14(3)4/h13-17H,5-12H2,1-4H3/t15-,16+,17-/m1/s1.
What are the key properties of (1R,4R,5S)-2-propan-2-yl-5-[(4-propan-2-ylpiperazin-1-yl)methyl]-2-azabicyclo[2.2.1]heptane?
(1R,4R,5S)-2-propan-2-yl-5-[(4-propan-2-ylpiperazin-1-yl)methyl]-2-azabicyclo[2.2.1]heptane has a molecular weight of 279.47 g/mol, XLogP of 2.13, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4R,5S)-2-propan-2-yl-5-[(4-propan-2-ylpiperazin-1-yl)methyl]-2-azabicyclo[2.2.1]heptane is sourced from PubChem (CID 134414180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).