(1R,5R)-6-[(2-butyl-1H-imidazol-5-yl)methyl]-3-pyrazin-2-yl-3,6-diazabicyclo[3.2.2]nonane

C19H28N6 — CID 70769345

IUPAC(1R,5R)-6-[(2-butyl-1H-imidazol-5-yl)methyl]-3-pyrazin-2-yl-3,6-diazabicyclo[3.2.2]nonane
SMILESCCCCc1ncc(CN2C[C@H]3CC[C@@H]2CN(c2cnccn2)C3)[nH]1
InChIInChI=1S/C19H28N6/c1-2-3-4-18-22-9-16(23-18)13-24-11-15-5-6-17(24)14-25(12-15)19-10-20-7-8-21-19/h7-10,15,17H,2-6,11-14H2,1H3,(H,22,23)/t15-,17-/m1/s1
InChIKeyWJMHQQLCUXBCMA-NVXWUHKLSA-N
MW340.48 g/mol
LogP2.64
Rot. Bonds6

About (1R,5R)-6-[(2-butyl-1H-imidazol-5-yl)methyl]-3-pyrazin-2-yl-3,6-diazabicyclo[3.2.2]nonane

(1R,5R)-6-[(2-butyl-1H-imidazol-5-yl)methyl]-3-pyrazin-2-yl-3,6-diazabicyclo[3.2.2]nonane (PubChem CID 70769345) has the molecular formula C19H28N6 and a molecular weight of 340.48 g/mol. Its IUPAC name is (1R,5R)-6-[(2-butyl-1H-imidazol-5-yl)methyl]-3-pyrazin-2-yl-3,6-diazabicyclo[3.2.2]nonane.

Molecular Properties

Compound Name(1R,5R)-6-[(2-butyl-1H-imidazol-5-yl)methyl]-3-pyrazin-2-yl-3,6-diazabicyclo[3.2.2]nonane
PubChem CID70769345
Molecular FormulaC19H28N6
Molecular Weight340.48 g/mol
Exact Mass340.24
IUPAC Name(1R,5R)-6-[(2-butyl-1H-imidazol-5-yl)methyl]-3-pyrazin-2-yl-3,6-diazabicyclo[3.2.2]nonane
SMILESCCCCc1ncc(CN2C[C@H]3CC[C@@H]2CN(c2cnccn2)C3)[nH]1
InChIInChI=1S/C19H28N6/c1-2-3-4-18-22-9-16(23-18)13-24-11-15-5-6-17(24)14-25(12-15)19-10-20-7-8-21-19/h7-10,15,17H,2-6,11-14H2,1H3,(H,22,23)/t15-,17-/m1/s1
InChIKeyWJMHQQLCUXBCMA-NVXWUHKLSA-N
XLogP2.64
TPSA60.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.48
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (1R,5R)-6-[(2-butyl-1H-imidazol-5-yl)methyl]-3-pyrazin-2-yl-3,6-diazabicyclo[3.2.2]nonane?
The IUPAC name of (1R,5R)-6-[(2-butyl-1H-imidazol-5-yl)methyl]-3-pyrazin-2-yl-3,6-diazabicyclo[3.2.2]nonane (CID 70769345) is (1R,5R)-6-[(2-butyl-1H-imidazol-5-yl)methyl]-3-pyrazin-2-yl-3,6-diazabicyclo[3.2.2]nonane.
What is the SMILES notation for (1R,5R)-6-[(2-butyl-1H-imidazol-5-yl)methyl]-3-pyrazin-2-yl-3,6-diazabicyclo[3.2.2]nonane?
The canonical SMILES for (1R,5R)-6-[(2-butyl-1H-imidazol-5-yl)methyl]-3-pyrazin-2-yl-3,6-diazabicyclo[3.2.2]nonane is CCCCc1ncc(CN2C[C@H]3CC[C@@H]2CN(c2cnccn2)C3)[nH]1.
What is the InChIKey of (1R,5R)-6-[(2-butyl-1H-imidazol-5-yl)methyl]-3-pyrazin-2-yl-3,6-diazabicyclo[3.2.2]nonane?
The InChIKey is WJMHQQLCUXBCMA-NVXWUHKLSA-N. The full InChI is InChI=1S/C19H28N6/c1-2-3-4-18-22-9-16(23-18)13-24-11-15-5-6-17(24)14-25(12-15)19-10-20-7-8-21-19/h7-10,15,17H,2-6,11-14H2,1H3,(H,22,23)/t15-,17-/m1/s1.
What are the key properties of (1R,5R)-6-[(2-butyl-1H-imidazol-5-yl)methyl]-3-pyrazin-2-yl-3,6-diazabicyclo[3.2.2]nonane?
(1R,5R)-6-[(2-butyl-1H-imidazol-5-yl)methyl]-3-pyrazin-2-yl-3,6-diazabicyclo[3.2.2]nonane has a molecular weight of 340.48 g/mol, XLogP of 2.64, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5R)-6-[(2-butyl-1H-imidazol-5-yl)methyl]-3-pyrazin-2-yl-3,6-diazabicyclo[3.2.2]nonane is sourced from PubChem (CID 70769345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).