3-[5-[[(1S,5R)-3-[(5-methyl-1H-imidazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl]thiophen-2-yl]prop-2-yn-1-ol

C20H26N4OS — CID 72907853

IUPAC3-[5-[[(1S,5R)-3-[(5-methyl-1H-imidazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl]thiophen-2-yl]prop-2-yn-1-ol
SMILESCc1[nH]cnc1CN1C[C@@H]2CC[C@H](C1)N(Cc1ccc(C#CCO)s1)C2
InChIInChI=1S/C20H26N4OS/c1-15-20(22-14-21-15)13-23-9-16-4-5-17(11-23)24(10-16)12-19-7-6-18(26-19)3-2-8-25/h6-7,14,16-17,25H,4-5,8-13H2,1H3,(H,21,22)/t16-,17+/m0/s1
InChIKeyRJOWFCKLZFYQJM-DLBZAZTESA-N
MW370.52 g/mol
LogP2.22
Rot. Bonds4

About 3-[5-[[(1S,5R)-3-[(5-methyl-1H-imidazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl]thiophen-2-yl]prop-2-yn-1-ol

3-[5-[[(1S,5R)-3-[(5-methyl-1H-imidazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl]thiophen-2-yl]prop-2-yn-1-ol (PubChem CID 72907853) has the molecular formula C20H26N4OS and a molecular weight of 370.52 g/mol. Its IUPAC name is 3-[5-[[(1S,5R)-3-[(5-methyl-1H-imidazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl]thiophen-2-yl]prop-2-yn-1-ol.

Molecular Properties

Compound Name3-[5-[[(1S,5R)-3-[(5-methyl-1H-imidazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl]thiophen-2-yl]prop-2-yn-1-ol
PubChem CID72907853
Molecular FormulaC20H26N4OS
Molecular Weight370.52 g/mol
Exact Mass370.18
IUPAC Name3-[5-[[(1S,5R)-3-[(5-methyl-1H-imidazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl]thiophen-2-yl]prop-2-yn-1-ol
SMILESCc1[nH]cnc1CN1C[C@@H]2CC[C@H](C1)N(Cc1ccc(C#CCO)s1)C2
InChIInChI=1S/C20H26N4OS/c1-15-20(22-14-21-15)13-23-9-16-4-5-17(11-23)24(10-16)12-19-7-6-18(26-19)3-2-8-25/h6-7,14,16-17,25H,4-5,8-13H2,1H3,(H,21,22)/t16-,17+/m0/s1
InChIKeyRJOWFCKLZFYQJM-DLBZAZTESA-N
XLogP2.22
TPSA55.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.52
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 3-[5-[[(1S,5R)-3-[(5-methyl-1H-imidazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl]thiophen-2-yl]prop-2-yn-1-ol with MolForge

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Related Compounds

1-[(1R,5R)-6-[[5-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethanone
CID 72918369
(1R,5S)-3-[(5-methyl-1H-imidazol-4-yl)methyl]-6-[(6-methyl-2-pyridinyl)methyl]-3,6-diazabicyclo[3.2.2]nonane
CID 155551958
4-[[(1R,5S)-3-[(5-methyl-1H-imidazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl]-2,1,3-benzoxadiazole
CID 133123309
(1R,5S)-3-[(5-methyl-1H-imidazol-4-yl)methyl]-6-[(4-methylsulfanylphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane
CID 133119832
4-[2,2-dimethyl-3-[(1S,5R)-3-[(5-methyl-1H-imidazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]propyl]morpholine
CID 72919019
(1S,5R)-6-[(2,3-difluoro-6-methoxyphenyl)methyl]-3-[(5-methyl-1H-imidazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane
CID 72863275
3-[(5-methyl-1H-imidazol-4-yl)methyl]-6-[[5-(1H-pyrazol-5-yl)furan-2-yl]methyl]-3,6-diazabicyclo[3.2.2]nonane
CID 172873867
(1S,5R)-6-(cyclobutylmethyl)-3-[[5-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 72864087
3-[(1S,5R)-3-[(5-methyl-1H-imidazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-1H-pyridin-2-one
CID 72896556
(2-hydroxy-4-methylphenyl)-[(1S,5R)-3-[(5-methyl-1H-imidazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone
CID 70753048
4,4,4-trifluoro-1-[(1S,5R)-3-[(5-methyl-1H-imidazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]butan-1-one
CID 72864928
3-[5-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-ylmethyl)thiophen-2-yl]prop-2-yn-1-ol
CID 79934808

Frequently Asked Questions

What is the IUPAC name of 3-[5-[[(1S,5R)-3-[(5-methyl-1H-imidazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl]thiophen-2-yl]prop-2-yn-1-ol?
The IUPAC name of 3-[5-[[(1S,5R)-3-[(5-methyl-1H-imidazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl]thiophen-2-yl]prop-2-yn-1-ol (CID 72907853) is 3-[5-[[(1S,5R)-3-[(5-methyl-1H-imidazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl]thiophen-2-yl]prop-2-yn-1-ol.
What is the SMILES notation for 3-[5-[[(1S,5R)-3-[(5-methyl-1H-imidazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl]thiophen-2-yl]prop-2-yn-1-ol?
The canonical SMILES for 3-[5-[[(1S,5R)-3-[(5-methyl-1H-imidazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl]thiophen-2-yl]prop-2-yn-1-ol is Cc1[nH]cnc1CN1C[C@@H]2CC[C@H](C1)N(Cc1ccc(C#CCO)s1)C2.
What is the InChIKey of 3-[5-[[(1S,5R)-3-[(5-methyl-1H-imidazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl]thiophen-2-yl]prop-2-yn-1-ol?
The InChIKey is RJOWFCKLZFYQJM-DLBZAZTESA-N. The full InChI is InChI=1S/C20H26N4OS/c1-15-20(22-14-21-15)13-23-9-16-4-5-17(11-23)24(10-16)12-19-7-6-18(26-19)3-2-8-25/h6-7,14,16-17,25H,4-5,8-13H2,1H3,(H,21,22)/t16-,17+/m0/s1.
What are the key properties of 3-[5-[[(1S,5R)-3-[(5-methyl-1H-imidazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl]thiophen-2-yl]prop-2-yn-1-ol?
3-[5-[[(1S,5R)-3-[(5-methyl-1H-imidazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl]thiophen-2-yl]prop-2-yn-1-ol has a molecular weight of 370.52 g/mol, XLogP of 2.22, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[[(1S,5R)-3-[(5-methyl-1H-imidazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl]thiophen-2-yl]prop-2-yn-1-ol is sourced from PubChem (CID 72907853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).