1-(4-methylphenyl)-4-(2,2,3,3-tetradeuterio-4-methyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-12-yl)butan-1-one

C25H31N3O — CID 161270909

IUPAC1-(4-methylphenyl)-4-(2,2,3,3-tetradeuterio-4-methyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-12-yl)butan-1-one
SMILES[2H]C1([2H])N(C)c2cccc3c2N(C2CCN(CCCC(=O)c4ccc(C)cc4)CC32)C1([2H])[2H]
InChIInChI=1S/C25H31N3O/c1-18-8-10-19(11-9-18)24(29)7-4-13-27-14-12-22-21(17-27)20-5-3-6-23-25(20)28(22)16-15-26(23)2/h3,5-6,8-11,21-22H,4,7,12-17H2,1-2H3/i15D2,16D2
InChIKeyZKGRDAVYSFBMGU-ONNKGWAKSA-N
MW393.57 g/mol
LogP4.09
Rot. Bonds5

About 1-(4-methylphenyl)-4-(2,2,3,3-tetradeuterio-4-methyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-12-yl)butan-1-one

1-(4-methylphenyl)-4-(2,2,3,3-tetradeuterio-4-methyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-12-yl)butan-1-one (PubChem CID 161270909) has the molecular formula C25H31N3O and a molecular weight of 393.57 g/mol. Its IUPAC name is 1-(4-methylphenyl)-4-(2,2,3,3-tetradeuterio-4-methyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-12-yl)butan-1-one.

Molecular Properties

Compound Name1-(4-methylphenyl)-4-(2,2,3,3-tetradeuterio-4-methyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-12-yl)butan-1-one
PubChem CID161270909
Molecular FormulaC25H31N3O
Molecular Weight393.57 g/mol
Exact Mass393.27
IUPAC Name1-(4-methylphenyl)-4-(2,2,3,3-tetradeuterio-4-methyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-12-yl)butan-1-one
SMILES[2H]C1([2H])N(C)c2cccc3c2N(C2CCN(CCCC(=O)c4ccc(C)cc4)CC32)C1([2H])[2H]
InChIInChI=1S/C25H31N3O/c1-18-8-10-19(11-9-18)24(29)7-4-13-27-14-12-22-21(17-27)20-5-3-6-23-25(20)28(22)16-15-26(23)2/h3,5-6,8-11,21-22H,4,7,12-17H2,1-2H3/i15D2,16D2
InChIKeyZKGRDAVYSFBMGU-ONNKGWAKSA-N
XLogP4.09
TPSA26.79 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.57
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-(4-methylphenyl)-4-(2,2,3,3-tetradeuterio-4-methyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-12-yl)butan-1-one with MolForge

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Related Compounds

1-(4-methylphenyl)-4-[(10R,15S)-4-methyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-12-yl]butan-1-one
CID 58806125
1-(4-fluorophenyl)-4-[(10R,15R)-4-methyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-12-yl]butan-1-one
CID 90655125
4-[(10R,15S)-4-methyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-12-yl]-1-(2,3,5,6-tetradeuterio-4-fluorophenyl)butan-1-one
CID 153415795
1-(4-fluorophenyl)-4-[(10R,15S)-4-[4-(4-fluorophenyl)-4-oxobutyl]-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-12-yl]butan-1-one
CID 175665310
1-(4-fluorophenyl)-4-[(10R,15S)-4-methyl-1,12-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-5(16),6,8-trien-12-yl]butan-1-one
CID 130184869
12-[4-(4-fluorophenyl)-4-oxobutyl]-4-methyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-3-one
CID 142522293
(10R,15S)-12-[4-(4-fluorophenyl)-4-oxobutyl]-4-methyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-3-one
CID 130289280
4-(4-ethyl-3,3-dihydroxy-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-12-yl)-1-(4-fluorophenyl)butan-1-one
CID 177041318
1-(4-fluorophenyl)-4-[(10R,15S)-2,2,3,3-tetradeuterio-4-methyl-1,4-diaza-12-azoniatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-12-yl]butan-1-one;4-methylbenzenesulfonic acid
CID 158539393
1-(4-fluorophenyl)-4-[(2R,8R)-14-methyl-1,5,14-triazatetracyclo[7.7.1.02,8.013,17]heptadeca-9(17),10,12-trien-5-yl]butan-1-one
CID 90655127
1-(4-fluorophenyl)-4-[(2S,8S)-14-methyl-1,5,14-triazatetracyclo[7.7.1.02,8.013,17]heptadeca-9(17),10,12-trien-5-yl]butan-1-one
CID 90655113
1-(4-methylphenyl)-4-[(10R,15S)-4-methyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-12-yl]butan-1-ol
CID 135232090

Frequently Asked Questions

What is the IUPAC name of 1-(4-methylphenyl)-4-(2,2,3,3-tetradeuterio-4-methyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-12-yl)butan-1-one?
The IUPAC name of 1-(4-methylphenyl)-4-(2,2,3,3-tetradeuterio-4-methyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-12-yl)butan-1-one (CID 161270909) is 1-(4-methylphenyl)-4-(2,2,3,3-tetradeuterio-4-methyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-12-yl)butan-1-one.
What is the SMILES notation for 1-(4-methylphenyl)-4-(2,2,3,3-tetradeuterio-4-methyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-12-yl)butan-1-one?
The canonical SMILES for 1-(4-methylphenyl)-4-(2,2,3,3-tetradeuterio-4-methyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-12-yl)butan-1-one is [2H]C1([2H])N(C)c2cccc3c2N(C2CCN(CCCC(=O)c4ccc(C)cc4)CC32)C1([2H])[2H].
What is the InChIKey of 1-(4-methylphenyl)-4-(2,2,3,3-tetradeuterio-4-methyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-12-yl)butan-1-one?
The InChIKey is ZKGRDAVYSFBMGU-ONNKGWAKSA-N. The full InChI is InChI=1S/C25H31N3O/c1-18-8-10-19(11-9-18)24(29)7-4-13-27-14-12-22-21(17-27)20-5-3-6-23-25(20)28(22)16-15-26(23)2/h3,5-6,8-11,21-22H,4,7,12-17H2,1-2H3/i15D2,16D2.
What are the key properties of 1-(4-methylphenyl)-4-(2,2,3,3-tetradeuterio-4-methyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-12-yl)butan-1-one?
1-(4-methylphenyl)-4-(2,2,3,3-tetradeuterio-4-methyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-12-yl)butan-1-one has a molecular weight of 393.57 g/mol, XLogP of 4.09, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylphenyl)-4-(2,2,3,3-tetradeuterio-4-methyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-12-yl)butan-1-one is sourced from PubChem (CID 161270909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).