2-amino-2-(3,5-dimethyl-1H-pyrazol-4-yl)-1-(9-hydroxy-1,5,7-trimethyl-3,7-diazabicyclo[3.3.1]nonan-3-yl)ethanone

C17H29N5O2 — CID 70746209

IUPAC2-amino-2-(3,5-dimethyl-1H-pyrazol-4-yl)-1-(9-hydroxy-1,5,7-trimethyl-3,7-diazabicyclo[3.3.1]nonan-3-yl)ethanone
SMILESCc1n[nH]c(C)c1C(N)C(=O)N1CC2(C)CN(C)CC(C)(C1)C2O
InChIInChI=1S/C17H29N5O2/c1-10-12(11(2)20-19-10)13(18)14(23)22-8-16(3)6-21(5)7-17(4,9-22)15(16)24/h13,15,24H,6-9,18H2,1-5H3,(H,19,20)
InChIKeyDGGZISIEXLYEML-UHFFFAOYSA-N
MW335.45 g/mol
LogP0.19
Rot. Bonds2

About 2-amino-2-(3,5-dimethyl-1H-pyrazol-4-yl)-1-(9-hydroxy-1,5,7-trimethyl-3,7-diazabicyclo[3.3.1]nonan-3-yl)ethanone

2-amino-2-(3,5-dimethyl-1H-pyrazol-4-yl)-1-(9-hydroxy-1,5,7-trimethyl-3,7-diazabicyclo[3.3.1]nonan-3-yl)ethanone (PubChem CID 70746209) has the molecular formula C17H29N5O2 and a molecular weight of 335.45 g/mol. Its IUPAC name is 2-amino-2-(3,5-dimethyl-1H-pyrazol-4-yl)-1-(9-hydroxy-1,5,7-trimethyl-3,7-diazabicyclo[3.3.1]nonan-3-yl)ethanone.

Molecular Properties

Compound Name2-amino-2-(3,5-dimethyl-1H-pyrazol-4-yl)-1-(9-hydroxy-1,5,7-trimethyl-3,7-diazabicyclo[3.3.1]nonan-3-yl)ethanone
PubChem CID70746209
Molecular FormulaC17H29N5O2
Molecular Weight335.45 g/mol
Exact Mass335.23
IUPAC Name2-amino-2-(3,5-dimethyl-1H-pyrazol-4-yl)-1-(9-hydroxy-1,5,7-trimethyl-3,7-diazabicyclo[3.3.1]nonan-3-yl)ethanone
SMILESCc1n[nH]c(C)c1C(N)C(=O)N1CC2(C)CN(C)CC(C)(C1)C2O
InChIInChI=1S/C17H29N5O2/c1-10-12(11(2)20-19-10)13(18)14(23)22-8-16(3)6-21(5)7-17(4,9-22)15(16)24/h13,15,24H,6-9,18H2,1-5H3,(H,19,20)
InChIKeyDGGZISIEXLYEML-UHFFFAOYSA-N
XLogP0.19
TPSA98.48 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.45
LogP ≤ 50.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(3R,4R)-3-(4,4-difluoropiperidin-1-yl)-4-hydroxypyrrolidin-1-yl]-2-(3,5-dimethyl-1H-pyrazol-4-yl)ethanone
CID 110108500
(3R)-1-butyl-9-[1-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-3-[(1R)-1-hydroxy-2-methylpropyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione
CID 69413193
(3R)-1-butyl-9-[1-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-3-[(1R)-1-hydroxy-2-methylpropyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione;hydrochloride
CID 69848750
2-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[4-(2-hydroxyethyl)piperazin-1-yl]ethanone
CID 43415624
2-(3,5-dimethyl-1H-pyrazol-4-yl)-1-(4-hydroxypiperidin-1-yl)ethanone
CID 43416018
9-[(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]-1,4,9-triazaspiro[5.5]undecan-5-one
CID 56758602
(4aS*,8aR*)-6-[(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]-1-(3-hydroxypropyl)octahydro-1,6-naphthyridin-2(1H)-one
CID 56899474
(2S)-2-amino-2-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[(1S,5R)-9-hydroxy-1,5,7-trimethyl-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethanone
CID 97131839
(2R)-2-amino-2-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[(1S,5R)-9-hydroxy-1,5,7-trimethyl-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethanone
CID 97131840
(2S)-2-amino-2-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[(1S,5S)-9-hydroxy-1,5,7-trimethyl-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethanone
CID 98322024
(2R)-2-amino-2-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[(1S,5S)-9-hydroxy-1,5,7-trimethyl-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethanone
CID 98322025
2-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[4-(1-hydroxyethyl)piperidin-1-yl]ethanone
CID 104936992

Frequently Asked Questions

What is the IUPAC name of 2-amino-2-(3,5-dimethyl-1H-pyrazol-4-yl)-1-(9-hydroxy-1,5,7-trimethyl-3,7-diazabicyclo[3.3.1]nonan-3-yl)ethanone?
The IUPAC name of 2-amino-2-(3,5-dimethyl-1H-pyrazol-4-yl)-1-(9-hydroxy-1,5,7-trimethyl-3,7-diazabicyclo[3.3.1]nonan-3-yl)ethanone (CID 70746209) is 2-amino-2-(3,5-dimethyl-1H-pyrazol-4-yl)-1-(9-hydroxy-1,5,7-trimethyl-3,7-diazabicyclo[3.3.1]nonan-3-yl)ethanone.
What is the SMILES notation for 2-amino-2-(3,5-dimethyl-1H-pyrazol-4-yl)-1-(9-hydroxy-1,5,7-trimethyl-3,7-diazabicyclo[3.3.1]nonan-3-yl)ethanone?
The canonical SMILES for 2-amino-2-(3,5-dimethyl-1H-pyrazol-4-yl)-1-(9-hydroxy-1,5,7-trimethyl-3,7-diazabicyclo[3.3.1]nonan-3-yl)ethanone is Cc1n[nH]c(C)c1C(N)C(=O)N1CC2(C)CN(C)CC(C)(C1)C2O.
What is the InChIKey of 2-amino-2-(3,5-dimethyl-1H-pyrazol-4-yl)-1-(9-hydroxy-1,5,7-trimethyl-3,7-diazabicyclo[3.3.1]nonan-3-yl)ethanone?
The InChIKey is DGGZISIEXLYEML-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29N5O2/c1-10-12(11(2)20-19-10)13(18)14(23)22-8-16(3)6-21(5)7-17(4,9-22)15(16)24/h13,15,24H,6-9,18H2,1-5H3,(H,19,20).
What are the key properties of 2-amino-2-(3,5-dimethyl-1H-pyrazol-4-yl)-1-(9-hydroxy-1,5,7-trimethyl-3,7-diazabicyclo[3.3.1]nonan-3-yl)ethanone?
2-amino-2-(3,5-dimethyl-1H-pyrazol-4-yl)-1-(9-hydroxy-1,5,7-trimethyl-3,7-diazabicyclo[3.3.1]nonan-3-yl)ethanone has a molecular weight of 335.45 g/mol, XLogP of 0.19, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-2-(3,5-dimethyl-1H-pyrazol-4-yl)-1-(9-hydroxy-1,5,7-trimethyl-3,7-diazabicyclo[3.3.1]nonan-3-yl)ethanone is sourced from PubChem (CID 70746209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).