(1R,5S)-3-[(1,5-dimethylpyrazol-4-yl)methyl]-6-propyl-3,6-diazabicyclo[3.2.2]nonane

C16H28N4 — CID 133128366

IUPAC(1R,5S)-3-[(1,5-dimethylpyrazol-4-yl)methyl]-6-propyl-3,6-diazabicyclo[3.2.2]nonane
SMILESCCCN1C[C@@H]2CC[C@H]1CN(Cc1cnn(C)c1C)C2
InChIInChI=1S/C16H28N4/c1-4-7-20-10-14-5-6-16(20)12-19(9-14)11-15-8-17-18(3)13(15)2/h8,14,16H,4-7,9-12H2,1-3H3/t14-,16+/m1/s1
InChIKeyIVPPOYVBWGUIJD-ZBFHGGJFSA-N
MW276.43 g/mol
LogP2.03
Rot. Bonds4

About (1R,5S)-3-[(1,5-dimethylpyrazol-4-yl)methyl]-6-propyl-3,6-diazabicyclo[3.2.2]nonane

(1R,5S)-3-[(1,5-dimethylpyrazol-4-yl)methyl]-6-propyl-3,6-diazabicyclo[3.2.2]nonane (PubChem CID 133128366) has the molecular formula C16H28N4 and a molecular weight of 276.43 g/mol. Its IUPAC name is (1R,5S)-3-[(1,5-dimethylpyrazol-4-yl)methyl]-6-propyl-3,6-diazabicyclo[3.2.2]nonane.

Molecular Properties

Compound Name(1R,5S)-3-[(1,5-dimethylpyrazol-4-yl)methyl]-6-propyl-3,6-diazabicyclo[3.2.2]nonane
PubChem CID133128366
Molecular FormulaC16H28N4
Molecular Weight276.43 g/mol
Exact Mass276.23
IUPAC Name(1R,5S)-3-[(1,5-dimethylpyrazol-4-yl)methyl]-6-propyl-3,6-diazabicyclo[3.2.2]nonane
SMILESCCCN1C[C@@H]2CC[C@H]1CN(Cc1cnn(C)c1C)C2
InChIInChI=1S/C16H28N4/c1-4-7-20-10-14-5-6-16(20)12-19(9-14)11-15-8-17-18(3)13(15)2/h8,14,16H,4-7,9-12H2,1-3H3/t14-,16+/m1/s1
InChIKeyIVPPOYVBWGUIJD-ZBFHGGJFSA-N
XLogP2.03
TPSA24.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.43
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

6-benzyl-3-[(1,5-dimethylpyrazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane
CID 156603160
(1R,5S)-6-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-3-(3-phenylpropyl)-3,6-diazabicyclo[3.2.2]nonane
CID 133136094
(1S,5R)-3-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-6-propyl-3,6-diazabicyclo[3.2.2]nonane
CID 72867735
1-[(1,5-dimethylpyrazol-4-yl)methyl]-3-ethylpiperidin-4-amine
CID 81457852
2-[(1S,5S)-9-[(1,5-dimethylpyrazol-4-yl)methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]acetic acid
CID 135117333
2-propyl-2-azabicyclo[2.2.2]octane
CID 15173898
8-[(1,5-dimethylpyrazol-4-yl)methyl]-8-azabicyclo[3.2.1]octan-3-one
CID 106039534
(1S,5R)-3-[(4-methoxyphenyl)methyl]-6-[(5-methyl-1-prop-2-enylpyrazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane
CID 72882613
(1S,5R)-6-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-3-(pyridin-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
CID 70750347
2-propan-2-yl-5-[(1R,5R)-6-propyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]-1,3,4-thiadiazole
CID 72924935
(3R,4S)-4-hydroxy-1-[(5-methyl-1-propylpyrazol-4-yl)methyl]piperidine-3-carboxylic acid
CID 165423805
(1S,5S)-9-[(5-methyl-1-propylpyrazol-4-yl)methyl]-7-[(4-methyl-1,3-thiazol-5-yl)methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decane
CID 137342553

Frequently Asked Questions

What is the IUPAC name of (1R,5S)-3-[(1,5-dimethylpyrazol-4-yl)methyl]-6-propyl-3,6-diazabicyclo[3.2.2]nonane?
The IUPAC name of (1R,5S)-3-[(1,5-dimethylpyrazol-4-yl)methyl]-6-propyl-3,6-diazabicyclo[3.2.2]nonane (CID 133128366) is (1R,5S)-3-[(1,5-dimethylpyrazol-4-yl)methyl]-6-propyl-3,6-diazabicyclo[3.2.2]nonane.
What is the SMILES notation for (1R,5S)-3-[(1,5-dimethylpyrazol-4-yl)methyl]-6-propyl-3,6-diazabicyclo[3.2.2]nonane?
The canonical SMILES for (1R,5S)-3-[(1,5-dimethylpyrazol-4-yl)methyl]-6-propyl-3,6-diazabicyclo[3.2.2]nonane is CCCN1C[C@@H]2CC[C@H]1CN(Cc1cnn(C)c1C)C2.
What is the InChIKey of (1R,5S)-3-[(1,5-dimethylpyrazol-4-yl)methyl]-6-propyl-3,6-diazabicyclo[3.2.2]nonane?
The InChIKey is IVPPOYVBWGUIJD-ZBFHGGJFSA-N. The full InChI is InChI=1S/C16H28N4/c1-4-7-20-10-14-5-6-16(20)12-19(9-14)11-15-8-17-18(3)13(15)2/h8,14,16H,4-7,9-12H2,1-3H3/t14-,16+/m1/s1.
What are the key properties of (1R,5S)-3-[(1,5-dimethylpyrazol-4-yl)methyl]-6-propyl-3,6-diazabicyclo[3.2.2]nonane?
(1R,5S)-3-[(1,5-dimethylpyrazol-4-yl)methyl]-6-propyl-3,6-diazabicyclo[3.2.2]nonane has a molecular weight of 276.43 g/mol, XLogP of 2.03, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S)-3-[(1,5-dimethylpyrazol-4-yl)methyl]-6-propyl-3,6-diazabicyclo[3.2.2]nonane is sourced from PubChem (CID 133128366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).