[(1S,6S)-9-propan-2-yl-3,9-diazabicyclo[4.2.1]nonan-3-yl]-[4-(1,2,4-triazol-1-yl)phenyl]methanone

C19H25N5O — CID 124841013

IUPAC[(1S,6S)-9-propan-2-yl-3,9-diazabicyclo[4.2.1]nonan-3-yl]-[4-(1,2,4-triazol-1-yl)phenyl]methanone
SMILESCC(C)N1[C@H]2CC[C@H]1CN(C(=O)c1ccc(-n3cncn3)cc1)CC2
InChIInChI=1S/C19H25N5O/c1-14(2)24-17-7-8-18(24)11-22(10-9-17)19(25)15-3-5-16(6-4-15)23-13-20-12-21-23/h3-6,12-14,17-18H,7-11H2,1-2H3/t17-,18-/m0/s1
InChIKeyUQEIJVFMLSUQNR-ROUUACIJSA-N
MW339.44 g/mol
LogP2.35
Rot. Bonds3

About [(1S,6S)-9-propan-2-yl-3,9-diazabicyclo[4.2.1]nonan-3-yl]-[4-(1,2,4-triazol-1-yl)phenyl]methanone

[(1S,6S)-9-propan-2-yl-3,9-diazabicyclo[4.2.1]nonan-3-yl]-[4-(1,2,4-triazol-1-yl)phenyl]methanone (PubChem CID 124841013) has the molecular formula C19H25N5O and a molecular weight of 339.44 g/mol. Its IUPAC name is [(1S,6S)-9-propan-2-yl-3,9-diazabicyclo[4.2.1]nonan-3-yl]-[4-(1,2,4-triazol-1-yl)phenyl]methanone.

Molecular Properties

Compound Name[(1S,6S)-9-propan-2-yl-3,9-diazabicyclo[4.2.1]nonan-3-yl]-[4-(1,2,4-triazol-1-yl)phenyl]methanone
PubChem CID124841013
Molecular FormulaC19H25N5O
Molecular Weight339.44 g/mol
Exact Mass339.21
IUPAC Name[(1S,6S)-9-propan-2-yl-3,9-diazabicyclo[4.2.1]nonan-3-yl]-[4-(1,2,4-triazol-1-yl)phenyl]methanone
SMILESCC(C)N1[C@H]2CC[C@H]1CN(C(=O)c1ccc(-n3cncn3)cc1)CC2
InChIInChI=1S/C19H25N5O/c1-14(2)24-17-7-8-18(24)11-22(10-9-17)19(25)15-3-5-16(6-4-15)23-13-20-12-21-23/h3-6,12-14,17-18H,7-11H2,1-2H3/t17-,18-/m0/s1
InChIKeyUQEIJVFMLSUQNR-ROUUACIJSA-N
XLogP2.35
TPSA54.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.44
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [(1S,6S)-9-propan-2-yl-3,9-diazabicyclo[4.2.1]nonan-3-yl]-[4-(1,2,4-triazol-1-yl)phenyl]methanone with MolForge

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Related Compounds

[(3R)-3-[(1S)-1-aminoethyl]piperidin-1-yl]-[4-(1,2,4-triazol-1-yl)phenyl]methanone
CID 124692087
[(3S)-3-[(1S)-1-aminoethyl]piperidin-1-yl]-[4-(1,2,4-triazol-1-yl)phenyl]methanone
CID 124690862
[4-[hydroxy(phenyl)methyl]piperidin-1-yl]-[4-(1,2,4-triazol-1-yl)phenyl]methanone
CID 46511091
(9-propan-2-yl-3,9-diazabicyclo[4.2.1]nonan-3-yl)-(tetrazolo[1,5-a]pyridin-6-yl)methanone
CID 75426017
[4-[2-aminoethyl(methyl)amino]piperidin-1-yl]-[4-(1,2,4-triazol-1-yl)phenyl]methanone;dihydrochloride
CID 23285102
[6-(cyclopropylmethoxy)-3-pyridinyl]-(9-propan-2-yl-3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone
CID 75375282
ethyl 1-[4-(1,2,4-triazol-1-yl)benzoyl]piperidine-3-carboxylate
CID 46524573
(4-benzylpiperidin-1-yl)-[4-(1,2,4-triazol-1-yl)phenyl]methanone
CID 27162681
N-[[1-[4-(1,2,4-triazol-1-yl)benzoyl]piperidin-3-yl]methyl]methanesulfonamide
CID 47044267
[2-(aminomethyl)piperidin-1-yl]-[4-(1,2,4-triazol-1-yl)phenyl]methanone;hydrochloride
CID 119467085
(2-aminopiperidin-1-yl)-[4-(1,2,4-triazol-1-yl)phenyl]methanone;dihydrochloride
CID 142638814
1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[4-(1,2,4-triazol-1-yl)phenyl]methanone
CID 35371042

Frequently Asked Questions

What is the IUPAC name of [(1S,6S)-9-propan-2-yl-3,9-diazabicyclo[4.2.1]nonan-3-yl]-[4-(1,2,4-triazol-1-yl)phenyl]methanone?
The IUPAC name of [(1S,6S)-9-propan-2-yl-3,9-diazabicyclo[4.2.1]nonan-3-yl]-[4-(1,2,4-triazol-1-yl)phenyl]methanone (CID 124841013) is [(1S,6S)-9-propan-2-yl-3,9-diazabicyclo[4.2.1]nonan-3-yl]-[4-(1,2,4-triazol-1-yl)phenyl]methanone.
What is the SMILES notation for [(1S,6S)-9-propan-2-yl-3,9-diazabicyclo[4.2.1]nonan-3-yl]-[4-(1,2,4-triazol-1-yl)phenyl]methanone?
The canonical SMILES for [(1S,6S)-9-propan-2-yl-3,9-diazabicyclo[4.2.1]nonan-3-yl]-[4-(1,2,4-triazol-1-yl)phenyl]methanone is CC(C)N1[C@H]2CC[C@H]1CN(C(=O)c1ccc(-n3cncn3)cc1)CC2.
What is the InChIKey of [(1S,6S)-9-propan-2-yl-3,9-diazabicyclo[4.2.1]nonan-3-yl]-[4-(1,2,4-triazol-1-yl)phenyl]methanone?
The InChIKey is UQEIJVFMLSUQNR-ROUUACIJSA-N. The full InChI is InChI=1S/C19H25N5O/c1-14(2)24-17-7-8-18(24)11-22(10-9-17)19(25)15-3-5-16(6-4-15)23-13-20-12-21-23/h3-6,12-14,17-18H,7-11H2,1-2H3/t17-,18-/m0/s1.
What are the key properties of [(1S,6S)-9-propan-2-yl-3,9-diazabicyclo[4.2.1]nonan-3-yl]-[4-(1,2,4-triazol-1-yl)phenyl]methanone?
[(1S,6S)-9-propan-2-yl-3,9-diazabicyclo[4.2.1]nonan-3-yl]-[4-(1,2,4-triazol-1-yl)phenyl]methanone has a molecular weight of 339.44 g/mol, XLogP of 2.35, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,6S)-9-propan-2-yl-3,9-diazabicyclo[4.2.1]nonan-3-yl]-[4-(1,2,4-triazol-1-yl)phenyl]methanone is sourced from PubChem (CID 124841013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).