(1S,5R)-6-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane

C21H31N5 — CID 72852497

IUPAC(1S,5R)-6-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
SMILESCC(C)(C)c1cc(CN2C[C@H]3CC[C@@H]2CN(Cc2ccccn2)C3)[nH]n1
InChIInChI=1S/C21H31N5/c1-21(2,3)20-10-18(23-24-20)14-26-12-16-7-8-19(26)15-25(11-16)13-17-6-4-5-9-22-17/h4-6,9-10,16,19H,7-8,11-15H2,1-3H3,(H,23,24)/t16-,19+/m0/s1
InChIKeyIKEUCJTZJHWNMB-QFBILLFUSA-N
MW353.51 g/mol
LogP3.20
Rot. Bonds4

About (1S,5R)-6-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane

(1S,5R)-6-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane (PubChem CID 72852497) has the molecular formula C21H31N5 and a molecular weight of 353.51 g/mol. Its IUPAC name is (1S,5R)-6-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane.

Molecular Properties

Compound Name(1S,5R)-6-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
PubChem CID72852497
Molecular FormulaC21H31N5
Molecular Weight353.51 g/mol
Exact Mass353.26
IUPAC Name(1S,5R)-6-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
SMILESCC(C)(C)c1cc(CN2C[C@H]3CC[C@@H]2CN(Cc2ccccn2)C3)[nH]n1
InChIInChI=1S/C21H31N5/c1-21(2,3)20-10-18(23-24-20)14-26-12-16-7-8-19(26)15-25(11-16)13-17-6-4-5-9-22-17/h4-6,9-10,16,19H,7-8,11-15H2,1-3H3,(H,23,24)/t16-,19+/m0/s1
InChIKeyIKEUCJTZJHWNMB-QFBILLFUSA-N
XLogP3.20
TPSA48.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.51
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(1S,5R)-3-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-6-propyl-3,6-diazabicyclo[3.2.2]nonane
CID 72867735
2-methyl-5-[[(1S,5R)-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl]-1,3,4-oxadiazole
CID 72838979
4-[2-methyl-1-[(1S,5R)-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]propan-2-yl]morpholine
CID 70785902
(1S,5R)-6-[(5-phenyl-1H-pyrazol-4-yl)methyl]-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
CID 70719751
4-methyl-5-[[(1R,5S)-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl]thiadiazole
CID 155557256
(1R,5S)-6-[(3-pyrazol-1-ylphenyl)methyl]-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
CID 133134963
(1S,5R)-3-[(5-methylfuran-2-yl)methyl]-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
CID 72891861
(1S,5S)-6-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide
CID 133119763
2-ethyl-4-[[(1R,5S)-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl]-1,3-thiazole
CID 164631173
(1S,5R)-3-(3-methoxypropyl)-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
CID 72921867
(1S,5R)-6-[(3-ethoxy-4-methoxyphenyl)methyl]-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
CID 72884472
4-propan-2-yl-5-[[(1S,5R)-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl]thiadiazole
CID 72917478

Frequently Asked Questions

What is the IUPAC name of (1S,5R)-6-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane?
The IUPAC name of (1S,5R)-6-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane (CID 72852497) is (1S,5R)-6-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane.
What is the SMILES notation for (1S,5R)-6-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane?
The canonical SMILES for (1S,5R)-6-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane is CC(C)(C)c1cc(CN2C[C@H]3CC[C@@H]2CN(Cc2ccccn2)C3)[nH]n1.
What is the InChIKey of (1S,5R)-6-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane?
The InChIKey is IKEUCJTZJHWNMB-QFBILLFUSA-N. The full InChI is InChI=1S/C21H31N5/c1-21(2,3)20-10-18(23-24-20)14-26-12-16-7-8-19(26)15-25(11-16)13-17-6-4-5-9-22-17/h4-6,9-10,16,19H,7-8,11-15H2,1-3H3,(H,23,24)/t16-,19+/m0/s1.
What are the key properties of (1S,5R)-6-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane?
(1S,5R)-6-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane has a molecular weight of 353.51 g/mol, XLogP of 3.20, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-6-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane is sourced from PubChem (CID 72852497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).