(1R,5S)-6-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-3-(3-phenylpropyl)-3,6-diazabicyclo[3.2.2]nonane

C23H34N4 — CID 133136094

IUPAC(1R,5S)-6-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-3-(3-phenylpropyl)-3,6-diazabicyclo[3.2.2]nonane
SMILESCCn1ncc(CN2C[C@@H]3CC[C@H]2CN(CCCc2ccccc2)C3)c1C
InChIInChI=1S/C23H34N4/c1-3-27-19(2)22(14-24-27)17-26-16-21-11-12-23(26)18-25(15-21)13-7-10-20-8-5-4-6-9-20/h4-6,8-9,14,21,23H,3,7,10-13,15-18H2,1-2H3/t21-,23+/m1/s1
InChIKeyHFABNTWOMAOOKD-GGAORHGYSA-N
MW366.55 g/mol
LogP3.74
Rot. Bonds7

About (1R,5S)-6-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-3-(3-phenylpropyl)-3,6-diazabicyclo[3.2.2]nonane

(1R,5S)-6-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-3-(3-phenylpropyl)-3,6-diazabicyclo[3.2.2]nonane (PubChem CID 133136094) has the molecular formula C23H34N4 and a molecular weight of 366.55 g/mol. Its IUPAC name is (1R,5S)-6-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-3-(3-phenylpropyl)-3,6-diazabicyclo[3.2.2]nonane.

Molecular Properties

Compound Name(1R,5S)-6-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-3-(3-phenylpropyl)-3,6-diazabicyclo[3.2.2]nonane
PubChem CID133136094
Molecular FormulaC23H34N4
Molecular Weight366.55 g/mol
Exact Mass366.28
IUPAC Name(1R,5S)-6-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-3-(3-phenylpropyl)-3,6-diazabicyclo[3.2.2]nonane
SMILESCCn1ncc(CN2C[C@@H]3CC[C@H]2CN(CCCc2ccccc2)C3)c1C
InChIInChI=1S/C23H34N4/c1-3-27-19(2)22(14-24-27)17-26-16-21-11-12-23(26)18-25(15-21)13-7-10-20-8-5-4-6-9-20/h4-6,8-9,14,21,23H,3,7,10-13,15-18H2,1-2H3/t21-,23+/m1/s1
InChIKeyHFABNTWOMAOOKD-GGAORHGYSA-N
XLogP3.74
TPSA24.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.55
LogP ≤ 53.74
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
(1S,5R)-6-benzyl-3-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane
CID 70740384
(1S,5R)-6-benzyl-3-[3-(5-methyltetrazol-1-yl)propyl]-3,6-diazabicyclo[3.2.2]nonane
CID 70759403
(1R,5S)-3-[(1,5-dimethylpyrazol-4-yl)methyl]-6-propyl-3,6-diazabicyclo[3.2.2]nonane
CID 133128366
(1-ethyl-5-methylpyrazol-3-yl)-[(1S,5R)-3-(3-phenylpropyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone
CID 72850863
(2-ethyl-5-methylpyrazol-3-yl)-[(1S,5R)-3-(3-phenylpropyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone
CID 72843337
(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
1-[(1R,5S)-3-(3-phenylpropyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethanone
CID 133134564
4-[(1R,5S)-6-benzyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]butanamide
CID 133120937
2-(5-methyltetrazol-1-yl)-1-[(1R,5S)-3-(3-phenylpropyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethanone
CID 133123832
phenyl-[(1S,5R)-3-(3-phenylpropyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone
CID 72887420
(1S,5R)-3-benzyl-6-[(5-ethyl-2-pyridinyl)methyl]-3,6-diazabicyclo[3.2.2]nonane
CID 72892585

Frequently Asked Questions

What is the IUPAC name of (1R,5S)-6-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-3-(3-phenylpropyl)-3,6-diazabicyclo[3.2.2]nonane?
The IUPAC name of (1R,5S)-6-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-3-(3-phenylpropyl)-3,6-diazabicyclo[3.2.2]nonane (CID 133136094) is (1R,5S)-6-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-3-(3-phenylpropyl)-3,6-diazabicyclo[3.2.2]nonane.
What is the SMILES notation for (1R,5S)-6-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-3-(3-phenylpropyl)-3,6-diazabicyclo[3.2.2]nonane?
The canonical SMILES for (1R,5S)-6-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-3-(3-phenylpropyl)-3,6-diazabicyclo[3.2.2]nonane is CCn1ncc(CN2C[C@@H]3CC[C@H]2CN(CCCc2ccccc2)C3)c1C.
What is the InChIKey of (1R,5S)-6-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-3-(3-phenylpropyl)-3,6-diazabicyclo[3.2.2]nonane?
The InChIKey is HFABNTWOMAOOKD-GGAORHGYSA-N. The full InChI is InChI=1S/C23H34N4/c1-3-27-19(2)22(14-24-27)17-26-16-21-11-12-23(26)18-25(15-21)13-7-10-20-8-5-4-6-9-20/h4-6,8-9,14,21,23H,3,7,10-13,15-18H2,1-2H3/t21-,23+/m1/s1.
What are the key properties of (1R,5S)-6-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-3-(3-phenylpropyl)-3,6-diazabicyclo[3.2.2]nonane?
(1R,5S)-6-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-3-(3-phenylpropyl)-3,6-diazabicyclo[3.2.2]nonane has a molecular weight of 366.55 g/mol, XLogP of 3.74, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S)-6-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-3-(3-phenylpropyl)-3,6-diazabicyclo[3.2.2]nonane is sourced from PubChem (CID 133136094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).