1-[4-(3,9-diazabicyclo[4.2.1]nonane-3-carbonyl)piperidin-1-yl]-3-phenylpropan-1-one

C22H31N3O2 — CID 119635073

IUPAC1-[4-(3,9-diazabicyclo[4.2.1]nonane-3-carbonyl)piperidin-1-yl]-3-phenylpropan-1-one
SMILESO=C(CCc1ccccc1)N1CCC(C(=O)N2CCC3CCC(C2)N3)CC1
InChIInChI=1S/C22H31N3O2/c26-21(9-6-17-4-2-1-3-5-17)24-13-10-18(11-14-24)22(27)25-15-12-19-7-8-20(16-25)23-19/h1-5,18-20,23H,6-16H2
InChIKeySUGLISDOMKYTMY-UHFFFAOYSA-N
MW369.51 g/mol
LogP2.21
Rot. Bonds4

About 1-[4-(3,9-diazabicyclo[4.2.1]nonane-3-carbonyl)piperidin-1-yl]-3-phenylpropan-1-one

1-[4-(3,9-diazabicyclo[4.2.1]nonane-3-carbonyl)piperidin-1-yl]-3-phenylpropan-1-one (PubChem CID 119635073) has the molecular formula C22H31N3O2 and a molecular weight of 369.51 g/mol. Its IUPAC name is 1-[4-(3,9-diazabicyclo[4.2.1]nonane-3-carbonyl)piperidin-1-yl]-3-phenylpropan-1-one.

Molecular Properties

Compound Name1-[4-(3,9-diazabicyclo[4.2.1]nonane-3-carbonyl)piperidin-1-yl]-3-phenylpropan-1-one
PubChem CID119635073
Molecular FormulaC22H31N3O2
Molecular Weight369.51 g/mol
Exact Mass369.24
IUPAC Name1-[4-(3,9-diazabicyclo[4.2.1]nonane-3-carbonyl)piperidin-1-yl]-3-phenylpropan-1-one
SMILESO=C(CCc1ccccc1)N1CCC(C(=O)N2CCC3CCC(C2)N3)CC1
InChIInChI=1S/C22H31N3O2/c26-21(9-6-17-4-2-1-3-5-17)24-13-10-18(11-14-24)22(27)25-15-12-19-7-8-20(16-25)23-19/h1-5,18-20,23H,6-16H2
InChIKeySUGLISDOMKYTMY-UHFFFAOYSA-N
XLogP2.21
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.51
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-[4-(3,9-diazabicyclo[4.2.1]nonane-3-carbonyl)piperidin-1-yl]-3-phenylpropan-1-one with MolForge

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Related Compounds

3-phenyl-1-[4-(3-piperazin-1-ylpyrrolidine-1-carbonyl)piperidin-1-yl]propan-1-one
CID 120997056
4-[1-(3-phenylpropanoyl)piperidine-4-carbonyl]morpholine-2-carboxylic acid
CID 119239884
1-[4-[3-(methylamino)piperidine-1-carbonyl]piperidin-1-yl]-3-phenylpropan-1-one;hydrochloride
CID 119487743
1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-(1-phenylpyrazol-4-yl)propan-1-one;hydrochloride
CID 119635459
3-(4-tert-butylphenyl)-1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)propan-1-one
CID 119636026
1-(3-phenylpropanoyl)piperidine-4-carboxylate
CID 6930824
(3R,4R)-4-cyclopropyl-1-[1-(3-phenylpropanoyl)piperidine-4-carbonyl]pyrrolidine-3-carboxylic acid
CID 120979845
3-cyclohexyl-1-[4-[1-(3-phenylpropanoyl)piperidine-4-carbonyl]piperazin-1-yl]propan-1-one
CID 55916326
[1-(2-chlorobenzoyl)piperidin-4-yl]-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-3-yl]methanone;hydrochloride
CID 171686632
1-[4-[4-(2-methylsulfonylethyl)piperazine-1-carbonyl]piperidin-1-yl]-3-phenylpropan-1-one
CID 56544721
1-[4-(2-methylpiperazine-1-carbonyl)piperidin-1-yl]-3-phenylpropan-1-one
CID 119470130
1-(3-phenylpropanoyl)piperidine-4-carbohydrazide
CID 54794050

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3,9-diazabicyclo[4.2.1]nonane-3-carbonyl)piperidin-1-yl]-3-phenylpropan-1-one?
The IUPAC name of 1-[4-(3,9-diazabicyclo[4.2.1]nonane-3-carbonyl)piperidin-1-yl]-3-phenylpropan-1-one (CID 119635073) is 1-[4-(3,9-diazabicyclo[4.2.1]nonane-3-carbonyl)piperidin-1-yl]-3-phenylpropan-1-one.
What is the SMILES notation for 1-[4-(3,9-diazabicyclo[4.2.1]nonane-3-carbonyl)piperidin-1-yl]-3-phenylpropan-1-one?
The canonical SMILES for 1-[4-(3,9-diazabicyclo[4.2.1]nonane-3-carbonyl)piperidin-1-yl]-3-phenylpropan-1-one is O=C(CCc1ccccc1)N1CCC(C(=O)N2CCC3CCC(C2)N3)CC1.
What is the InChIKey of 1-[4-(3,9-diazabicyclo[4.2.1]nonane-3-carbonyl)piperidin-1-yl]-3-phenylpropan-1-one?
The InChIKey is SUGLISDOMKYTMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N3O2/c26-21(9-6-17-4-2-1-3-5-17)24-13-10-18(11-14-24)22(27)25-15-12-19-7-8-20(16-25)23-19/h1-5,18-20,23H,6-16H2.
What are the key properties of 1-[4-(3,9-diazabicyclo[4.2.1]nonane-3-carbonyl)piperidin-1-yl]-3-phenylpropan-1-one?
1-[4-(3,9-diazabicyclo[4.2.1]nonane-3-carbonyl)piperidin-1-yl]-3-phenylpropan-1-one has a molecular weight of 369.51 g/mol, XLogP of 2.21, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3,9-diazabicyclo[4.2.1]nonane-3-carbonyl)piperidin-1-yl]-3-phenylpropan-1-one is sourced from PubChem (CID 119635073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).