4-[1-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-3-carbonyl)piperidin-4-yl]butan-2-one;1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-3-carboxylic acid;4-piperidin-4-ylbutan-2-one

C42H54N4O5 — CID 157218801

IUPAC4-[1-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-3-carbonyl)piperidin-4-yl]butan-2-one;1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-3-carboxylic acid;4-piperidin-4-ylbutan-2-one
SMILESCC(=O)CCC1CCN(C(=O)c2cn3c4c(cccc24)CCC3)CC1.CC(=O)CCC1CCNCC1.O=C(O)c1cn2c3c(cccc13)CCC2
InChIInChI=1S/C21H26N2O2.C12H11NO2.C9H17NO/c1-15(24)7-8-16-9-12-22(13-10-16)21(25)19-14-23-11-3-5-17-4-2-6-18(19)20(17)23;14-12(15)10-7-13-6-2-4-8-3-1-5-9(10)11(8)13;1-8(11)2-3-9-4-6-10-7-5-9/h2,4,6,14,16H,3,5,7-13H2,1H3;1,3,5,7H,2,4,6H2,(H,14,15);9-10H,2-7H2,1H3
InChIKeyASSTWHKMZQLWST-UHFFFAOYSA-N
MW694.92 g/mol
LogP7.45
Rot. Bonds8

About 4-[1-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-3-carbonyl)piperidin-4-yl]butan-2-one;1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-3-carboxylic acid;4-piperidin-4-ylbutan-2-one

4-[1-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-3-carbonyl)piperidin-4-yl]butan-2-one;1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-3-carboxylic acid;4-piperidin-4-ylbutan-2-one (PubChem CID 157218801) has the molecular formula C42H54N4O5 and a molecular weight of 694.92 g/mol. Its IUPAC name is 4-[1-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-3-carbonyl)piperidin-4-yl]butan-2-one;1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-3-carboxylic acid;4-piperidin-4-ylbutan-2-one.

Molecular Properties

Compound Name4-[1-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-3-carbonyl)piperidin-4-yl]butan-2-one;1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-3-carboxylic acid;4-piperidin-4-ylbutan-2-one
PubChem CID157218801
Molecular FormulaC42H54N4O5
Molecular Weight694.92 g/mol
Exact Mass694.41
IUPAC Name4-[1-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-3-carbonyl)piperidin-4-yl]butan-2-one;1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-3-carboxylic acid;4-piperidin-4-ylbutan-2-one
SMILESCC(=O)CCC1CCN(C(=O)c2cn3c4c(cccc24)CCC3)CC1.CC(=O)CCC1CCNCC1.O=C(O)c1cn2c3c(cccc13)CCC2
InChIInChI=1S/C21H26N2O2.C12H11NO2.C9H17NO/c1-15(24)7-8-16-9-12-22(13-10-16)21(25)19-14-23-11-3-5-17-4-2-6-18(19)20(17)23;14-12(15)10-7-13-6-2-4-8-3-1-5-9(10)11(8)13;1-8(11)2-3-9-4-6-10-7-5-9/h2,4,6,14,16H,3,5,7-13H2,1H3;1,3,5,7H,2,4,6H2,(H,14,15);9-10H,2-7H2,1H3
InChIKeyASSTWHKMZQLWST-UHFFFAOYSA-N
XLogP7.45
TPSA113.64 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500694.92
LogP ≤ 57.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 4-[1-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-3-carbonyl)piperidin-4-yl]butan-2-one;1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-3-carboxylic acid;4-piperidin-4-ylbutan-2-one with MolForge

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Related Compounds

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3-[(1-Acetylindole-3-carbonyl)amino]-5-cyclopentylbenzoic acid
CID 145951844
3-[(1-Acetylindole-3-carbonyl)amino]-5-(5-methyl-3-pyridinyl)benzoic acid
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3-[(1-Acetylindole-3-carbonyl)amino]-5-cyclohexylbenzoic acid
CID 145957486
3-[(1-Acetylindole-3-carbonyl)amino]-5-(2-methylpropyl)benzoic acid
CID 145972450
3-[2-[(1-benzoylpyrrolidin-3-yl)methylamino]-2-oxoacetyl]-4-fluoro-1H-indole-7-carboxylic acid
CID 57678482
4-[(1S)-1-[[5-fluoro-1-(quinolin-2-ylmethyl)indole-7-carbonyl]amino]ethyl]benzoic acid
CID 58306726
4-[(1S)-1-[[1-[(6-fluoroquinolin-2-yl)methyl]indole-7-carbonyl]amino]ethyl]benzoic acid
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4-[(1S)-1-[[1-[(7-fluoroquinolin-2-yl)methyl]indole-7-carbonyl]amino]ethyl]benzoic acid
CID 58306972
5-(4-benzylpiperidine-1-carbonyl)-1H-indole-3-carboxylic acid;1-[5-(4-benzylpiperidine-1-carbonyl)-1H-indol-3-yl]-2,2,2-trifluoroethanone;5-(4-benzylpiperidine-1-carbonyl)-N-methylidene-1H-indole-3-carboxamide;(4-benzylpiperidin-1-yl)-(1H-indol-5-yl)methanone
CID 91147509
5-(4-benzylpiperidine-1-carbonyl)-1H-indole-3-carboxylic acid;1-[5-(4-benzylpiperidine-1-carbonyl)-1H-indol-3-yl]ethanone;1-[5-(4-benzylpiperidine-1-carbonyl)-1H-indol-3-yl]-2,2,2-trifluoroethanone;(4-benzylpiperidin-1-yl)-(1H-indol-5-yl)methanone
CID 157792691
4-methoxy-6-methyl-3-[3-[2-methyl-1-[1-[2-(trifluoromethyl)-4-pyridinyl]ethyl]indol-3-yl]-3-oxopropyl]-1H-pyridin-2-one;2-methyl-1-[1-[2-(trifluoromethyl)-4-pyridinyl]ethyl]indole-3-carboxylic acid
CID 160708776

Frequently Asked Questions

What is the IUPAC name of 4-[1-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-3-carbonyl)piperidin-4-yl]butan-2-one;1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-3-carboxylic acid;4-piperidin-4-ylbutan-2-one?
The IUPAC name of 4-[1-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-3-carbonyl)piperidin-4-yl]butan-2-one;1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-3-carboxylic acid;4-piperidin-4-ylbutan-2-one (CID 157218801) is 4-[1-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-3-carbonyl)piperidin-4-yl]butan-2-one;1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-3-carboxylic acid;4-piperidin-4-ylbutan-2-one.
What is the SMILES notation for 4-[1-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-3-carbonyl)piperidin-4-yl]butan-2-one;1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-3-carboxylic acid;4-piperidin-4-ylbutan-2-one?
The canonical SMILES for 4-[1-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-3-carbonyl)piperidin-4-yl]butan-2-one;1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-3-carboxylic acid;4-piperidin-4-ylbutan-2-one is CC(=O)CCC1CCN(C(=O)c2cn3c4c(cccc24)CCC3)CC1.CC(=O)CCC1CCNCC1.O=C(O)c1cn2c3c(cccc13)CCC2.
What is the InChIKey of 4-[1-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-3-carbonyl)piperidin-4-yl]butan-2-one;1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-3-carboxylic acid;4-piperidin-4-ylbutan-2-one?
The InChIKey is ASSTWHKMZQLWST-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O2.C12H11NO2.C9H17NO/c1-15(24)7-8-16-9-12-22(13-10-16)21(25)19-14-23-11-3-5-17-4-2-6-18(19)20(17)23;14-12(15)10-7-13-6-2-4-8-3-1-5-9(10)11(8)13;1-8(11)2-3-9-4-6-10-7-5-9/h2,4,6,14,16H,3,5,7-13H2,1H3;1,3,5,7H,2,4,6H2,(H,14,15);9-10H,2-7H2,1H3.
What are the key properties of 4-[1-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-3-carbonyl)piperidin-4-yl]butan-2-one;1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-3-carboxylic acid;4-piperidin-4-ylbutan-2-one?
4-[1-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-3-carbonyl)piperidin-4-yl]butan-2-one;1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-3-carboxylic acid;4-piperidin-4-ylbutan-2-one has a molecular weight of 694.92 g/mol, XLogP of 7.45, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-3-carbonyl)piperidin-4-yl]butan-2-one;1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-3-carboxylic acid;4-piperidin-4-ylbutan-2-one is sourced from PubChem (CID 157218801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).