[(2S,6R)-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-[1-(2-morpholin-4-ylethyl)triazol-4-yl]methanone

C18H25N5O2 — CID 167907415

IUPAC[(2S,6R)-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-[1-(2-morpholin-4-ylethyl)triazol-4-yl]methanone
SMILESO=C(c1cn(CCN2CCOCC2)nn1)N1C[C@@H]2C3C=CC(C3)[C@@H]2C1
InChIInChI=1S/C18H25N5O2/c24-18(22-10-15-13-1-2-14(9-13)16(15)11-22)17-12-23(20-19-17)4-3-21-5-7-25-8-6-21/h1-2,12-16H,3-11H2/t13?,14?,15-,16+
InChIKeyFJERMACOZWFTRJ-STONLHKKSA-N
MW343.43 g/mol
LogP0.50
Rot. Bonds4

About [(2S,6R)-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-[1-(2-morpholin-4-ylethyl)triazol-4-yl]methanone

[(2S,6R)-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-[1-(2-morpholin-4-ylethyl)triazol-4-yl]methanone (PubChem CID 167907415) has the molecular formula C18H25N5O2 and a molecular weight of 343.43 g/mol. Its IUPAC name is [(2S,6R)-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-[1-(2-morpholin-4-ylethyl)triazol-4-yl]methanone.

Molecular Properties

Compound Name[(2S,6R)-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-[1-(2-morpholin-4-ylethyl)triazol-4-yl]methanone
PubChem CID167907415
Molecular FormulaC18H25N5O2
Molecular Weight343.43 g/mol
Exact Mass343.20
IUPAC Name[(2S,6R)-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-[1-(2-morpholin-4-ylethyl)triazol-4-yl]methanone
SMILESO=C(c1cn(CCN2CCOCC2)nn1)N1C[C@@H]2C3C=CC(C3)[C@@H]2C1
InChIInChI=1S/C18H25N5O2/c24-18(22-10-15-13-1-2-14(9-13)16(15)11-22)17-12-23(20-19-17)4-3-21-5-7-25-8-6-21/h1-2,12-16H,3-11H2/t13?,14?,15-,16+
InChIKeyFJERMACOZWFTRJ-STONLHKKSA-N
XLogP0.50
TPSA63.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.43
LogP ≤ 50.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-(2-morpholin-4-ylethyl)triazole-4-carboxylic acid
CID 29082618
1-(2-morpholin-4-ylethyl)-N-(6-oxaspiro[2.5]octan-2-yl)triazole-4-carboxamide
CID 167985130
(4-phenylpiperazin-1-yl)-[1-[2-(4-phenylpiperazin-1-yl)ethyl]triazol-4-yl]methanone;hydrochloride
CID 142648065
1-[2-(2-methyl-1,4-oxazepan-4-yl)ethyl]triazole-4-carbohydrazide
CID 63583913
11-[1-(2-piperidin-1-ylethyl)triazole-4-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 75100827
(10-methoxy-2,3,4,6-tetrahydro-1,5-benzoxazocin-5-yl)-[1-(2-morpholin-4-ylethyl)triazol-4-yl]methanone
CID 28854239
[3-(2-methylpiperidin-1-yl)azetidin-1-yl]-[1-(2-piperazin-1-ylethyl)triazol-4-yl]methanone
CID 70742447
1-[2-(4-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)ethyl]triazole-4-carboxylic acid
CID 113399291
[(3S)-1-[1-(2-piperidin-1-ylethyl)triazole-4-carbonyl]piperidin-3-yl]-thiophen-2-ylmethanone
CID 25386522
N-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-1-(2-morpholin-4-ylethyl)triazole-4-carboxamide
CID 28737024
1-[2-[4-(2-hydroxyethyl)piperazin-1-yl]ethyl]triazole-4-carboxylic acid
CID 43592179
1-[2-(3,4-dimethylpiperazin-1-yl)ethyl]triazole-4-carboxylic acid
CID 63608693

Frequently Asked Questions

What is the IUPAC name of [(2S,6R)-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-[1-(2-morpholin-4-ylethyl)triazol-4-yl]methanone?
The IUPAC name of [(2S,6R)-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-[1-(2-morpholin-4-ylethyl)triazol-4-yl]methanone (CID 167907415) is [(2S,6R)-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-[1-(2-morpholin-4-ylethyl)triazol-4-yl]methanone.
What is the SMILES notation for [(2S,6R)-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-[1-(2-morpholin-4-ylethyl)triazol-4-yl]methanone?
The canonical SMILES for [(2S,6R)-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-[1-(2-morpholin-4-ylethyl)triazol-4-yl]methanone is O=C(c1cn(CCN2CCOCC2)nn1)N1C[C@@H]2C3C=CC(C3)[C@@H]2C1.
What is the InChIKey of [(2S,6R)-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-[1-(2-morpholin-4-ylethyl)triazol-4-yl]methanone?
The InChIKey is FJERMACOZWFTRJ-STONLHKKSA-N. The full InChI is InChI=1S/C18H25N5O2/c24-18(22-10-15-13-1-2-14(9-13)16(15)11-22)17-12-23(20-19-17)4-3-21-5-7-25-8-6-21/h1-2,12-16H,3-11H2/t13?,14?,15-,16+.
What are the key properties of [(2S,6R)-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-[1-(2-morpholin-4-ylethyl)triazol-4-yl]methanone?
[(2S,6R)-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-[1-(2-morpholin-4-ylethyl)triazol-4-yl]methanone has a molecular weight of 343.43 g/mol, XLogP of 0.50, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,6R)-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-[1-(2-morpholin-4-ylethyl)triazol-4-yl]methanone is sourced from PubChem (CID 167907415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).