1-(3,9-diazabicyclo[4.2.1]nonan-9-yl)-4-(4-methoxyphenyl)butane-1,4-dione

C18H24N2O3 — CID 75595253

IUPAC1-(3,9-diazabicyclo[4.2.1]nonan-9-yl)-4-(4-methoxyphenyl)butane-1,4-dione
SMILESCOc1ccc(C(=O)CCC(=O)N2C3CCNCC2CC3)cc1
InChIInChI=1S/C18H24N2O3/c1-23-16-6-2-13(3-7-16)17(21)8-9-18(22)20-14-4-5-15(20)12-19-11-10-14/h2-3,6-7,14-15,19H,4-5,8-12H2,1H3
InChIKeyFVUDNSQOBRKNBD-UHFFFAOYSA-N
MW316.40 g/mol
LogP2.01
Rot. Bonds5

About 1-(3,9-diazabicyclo[4.2.1]nonan-9-yl)-4-(4-methoxyphenyl)butane-1,4-dione

1-(3,9-diazabicyclo[4.2.1]nonan-9-yl)-4-(4-methoxyphenyl)butane-1,4-dione (PubChem CID 75595253) has the molecular formula C18H24N2O3 and a molecular weight of 316.40 g/mol. Its IUPAC name is 1-(3,9-diazabicyclo[4.2.1]nonan-9-yl)-4-(4-methoxyphenyl)butane-1,4-dione.

Molecular Properties

Compound Name1-(3,9-diazabicyclo[4.2.1]nonan-9-yl)-4-(4-methoxyphenyl)butane-1,4-dione
PubChem CID75595253
Molecular FormulaC18H24N2O3
Molecular Weight316.40 g/mol
Exact Mass316.18
IUPAC Name1-(3,9-diazabicyclo[4.2.1]nonan-9-yl)-4-(4-methoxyphenyl)butane-1,4-dione
SMILESCOc1ccc(C(=O)CCC(=O)N2C3CCNCC2CC3)cc1
InChIInChI=1S/C18H24N2O3/c1-23-16-6-2-13(3-7-16)17(21)8-9-18(22)20-14-4-5-15(20)12-19-11-10-14/h2-3,6-7,14-15,19H,4-5,8-12H2,1H3
InChIKeyFVUDNSQOBRKNBD-UHFFFAOYSA-N
XLogP2.01
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.40
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-(3,9-diazabicyclo[4.2.1]nonan-9-yl)-4-(4-methoxyphenyl)butane-1,4-dione with MolForge

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Related Compounds

4-(4-methoxyphenyl)-4-oxo-N-piperidin-3-ylbutanamide
CID 119426454
1-(4-methoxyphenyl)-4-piperazin-1-ylbutane-1,4-dione;hydrochloride
CID 119401755
4-(4-methoxyphenyl)-4-oxo-N-piperidin-3-ylbutanamide;hydrochloride
CID 119426453
1-(4-aminopiperidin-1-yl)-4-(4-methoxyphenyl)butane-1,4-dione;hydrochloride
CID 119374647
1-[2-(3-fluorophenyl)piperazin-1-yl]-4-(4-methoxyphenyl)butane-1,4-dione
CID 120735703
1-(4-methoxyphenyl)-4-[2-(1-methylimidazol-2-yl)piperazin-1-yl]butane-1,4-dione
CID 120877364
ethyl 4-[4-(4-methoxyphenyl)-4-oxobutanoyl]piperazine-1-carboxylate
CID 6620519
1-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-9-yl]-3-(2-methylpyrazol-3-yl)propan-1-one;hydrochloride
CID 154900676
2,5-bis[3-(4-methoxyphenyl)-3-oxopropyl]cyclopentan-1-one
CID 24807933
(3-chloro-6-methoxy-2-pyridinyl)-(3,9-diazabicyclo[4.2.1]nonan-9-yl)methanone;hydrochloride
CID 156759443
4-amino-1-(4-methoxyphenyl)-4-methylpentan-1-one
CID 116571375
[(1R,6S)-3,9-diazabicyclo[4.2.1]nonan-9-yl]-[5-(methoxymethyl)thiophen-2-yl]methanone
CID 133120064

Frequently Asked Questions

What is the IUPAC name of 1-(3,9-diazabicyclo[4.2.1]nonan-9-yl)-4-(4-methoxyphenyl)butane-1,4-dione?
The IUPAC name of 1-(3,9-diazabicyclo[4.2.1]nonan-9-yl)-4-(4-methoxyphenyl)butane-1,4-dione (CID 75595253) is 1-(3,9-diazabicyclo[4.2.1]nonan-9-yl)-4-(4-methoxyphenyl)butane-1,4-dione.
What is the SMILES notation for 1-(3,9-diazabicyclo[4.2.1]nonan-9-yl)-4-(4-methoxyphenyl)butane-1,4-dione?
The canonical SMILES for 1-(3,9-diazabicyclo[4.2.1]nonan-9-yl)-4-(4-methoxyphenyl)butane-1,4-dione is COc1ccc(C(=O)CCC(=O)N2C3CCNCC2CC3)cc1.
What is the InChIKey of 1-(3,9-diazabicyclo[4.2.1]nonan-9-yl)-4-(4-methoxyphenyl)butane-1,4-dione?
The InChIKey is FVUDNSQOBRKNBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N2O3/c1-23-16-6-2-13(3-7-16)17(21)8-9-18(22)20-14-4-5-15(20)12-19-11-10-14/h2-3,6-7,14-15,19H,4-5,8-12H2,1H3.
What are the key properties of 1-(3,9-diazabicyclo[4.2.1]nonan-9-yl)-4-(4-methoxyphenyl)butane-1,4-dione?
1-(3,9-diazabicyclo[4.2.1]nonan-9-yl)-4-(4-methoxyphenyl)butane-1,4-dione has a molecular weight of 316.40 g/mol, XLogP of 2.01, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,9-diazabicyclo[4.2.1]nonan-9-yl)-4-(4-methoxyphenyl)butane-1,4-dione is sourced from PubChem (CID 75595253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).