13-methyl-10-(piperazine-1-carbonyl)-3,5,12,18-tetrazatetracyclo[18.3.1.04,12.06,11]tetracosa-1(23),4,6,8,10,20(24),21-heptaene-2,19-dione

C26H30N6O3 — CID 166454191

IUPAC13-methyl-10-(piperazine-1-carbonyl)-3,5,12,18-tetrazatetracyclo[18.3.1.04,12.06,11]tetracosa-1(23),4,6,8,10,20(24),21-heptaene-2,19-dione
SMILESCC1CCCCNC(=O)c2cccc(c2)C(=O)Nc2nc3cccc(C(=O)N4CCNCC4)c3n21
InChIInChI=1S/C26H30N6O3/c1-17-6-2-3-11-28-23(33)18-7-4-8-19(16-18)24(34)30-26-29-21-10-5-9-20(22(21)32(17)26)25(35)31-14-12-27-13-15-31/h4-5,7-10,16-17,27H,2-3,6,11-15H2,1H3,(H,28,33)(H,29,30,34)
InChIKeyCWQBNGSOXRRFPX-UHFFFAOYSA-N
MW474.57 g/mol
LogP2.81
Rot. Bonds1

About 13-methyl-10-(piperazine-1-carbonyl)-3,5,12,18-tetrazatetracyclo[18.3.1.04,12.06,11]tetracosa-1(23),4,6,8,10,20(24),21-heptaene-2,19-dione

13-methyl-10-(piperazine-1-carbonyl)-3,5,12,18-tetrazatetracyclo[18.3.1.04,12.06,11]tetracosa-1(23),4,6,8,10,20(24),21-heptaene-2,19-dione (PubChem CID 166454191) has the molecular formula C26H30N6O3 and a molecular weight of 474.57 g/mol. Its IUPAC name is 13-methyl-10-(piperazine-1-carbonyl)-3,5,12,18-tetrazatetracyclo[18.3.1.04,12.06,11]tetracosa-1(23),4,6,8,10,20(24),21-heptaene-2,19-dione.

Molecular Properties

Compound Name13-methyl-10-(piperazine-1-carbonyl)-3,5,12,18-tetrazatetracyclo[18.3.1.04,12.06,11]tetracosa-1(23),4,6,8,10,20(24),21-heptaene-2,19-dione
PubChem CID166454191
Molecular FormulaC26H30N6O3
Molecular Weight474.57 g/mol
Exact Mass474.24
IUPAC Name13-methyl-10-(piperazine-1-carbonyl)-3,5,12,18-tetrazatetracyclo[18.3.1.04,12.06,11]tetracosa-1(23),4,6,8,10,20(24),21-heptaene-2,19-dione
SMILESCC1CCCCNC(=O)c2cccc(c2)C(=O)Nc2nc3cccc(C(=O)N4CCNCC4)c3n21
InChIInChI=1S/C26H30N6O3/c1-17-6-2-3-11-28-23(33)18-7-4-8-19(16-18)24(34)30-26-29-21-10-5-9-20(22(21)32(17)26)25(35)31-14-12-27-13-15-31/h4-5,7-10,16-17,27H,2-3,6,11-15H2,1H3,(H,28,33)(H,29,30,34)
InChIKeyCWQBNGSOXRRFPX-UHFFFAOYSA-N
XLogP2.81
TPSA108.36 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.57
LogP ≤ 52.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 13-methyl-10-(piperazine-1-carbonyl)-3,5,12,18-tetrazatetracyclo[18.3.1.04,12.06,11]tetracosa-1(23),4,6,8,10,20(24),21-heptaene-2,19-dione with MolForge

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Related Compounds

(13S)-8-bromo-13-methyl-2,19-dioxo-3,5,12,18-tetrazatetracyclo[18.3.1.04,12.06,11]tetracosa-1(23),4,6,8,10,20(24),21-heptaene-10-carboxylic acid
CID 167287572
ethanimidoyl 13-methyl-2,19-dioxo-3,5,12,18-tetrazatetracyclo[18.3.1.04,12.06,11]tetracosa-1(23),4,6,8,10,20(24),21-heptaene-10-carboximidate
CID 167287507
(13S)-13-methyl-10-(3-methyl-1,2,4-oxadiazol-5-yl)-3,5,12,18-tetrazatetracyclo[18.3.1.04,12.06,11]tetracosa-1(23),4,6,8,10,20(24),21-heptaene-2,19-dione
CID 166454251
(13S)-13-methyl-10-(3-methyl-2-oxoimidazolidin-1-yl)-3,5,12,18-tetrazatetracyclo[18.3.1.04,12.06,11]tetracosa-1(23),4,6(11),7,9,20(24),21-heptaene-2,19-dione
CID 166454561
10-(3-cyclopropyl-2-oxoimidazolidin-1-yl)-13-methyl-3,5,12,18-tetrazatetracyclo[18.3.1.04,12.06,11]tetracosa-1(23),4,6(11),7,9,20(24),21-heptaene-2,19-dione
CID 166454273
10-(2-methoxy-3-pyridinyl)-3,5,12,18-tetrazatetracyclo[18.3.1.04,12.06,11]tetracosa-1(23),4,6,8,10,20(24),21-heptaene-2,19-dione
CID 166454297
9-[4-(oxetan-3-yl)piperazine-1-carbonyl]-3,5,12,18-tetrazatetracyclo[18.3.1.04,12.06,11]tetracosa-1(23),4,6(11),7,9,20(24),21-heptaene-2,19-dione
CID 166454321
2-cyclopropyl-3-(2,2-dimethylcyclopropyl)benzimidazole-4-carboxylic acid
CID 115933226
1,4-diazepan-1-yl(naphthalen-1-yl)methanone
CID 18933042
(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)-piperazin-1-ylmethanone
CID 119401244
3-(4-methylphenyl)-5-(piperazine-1-carbonyl)-1H-pyridazin-6-one
CID 82445447
1,4-diazepan-1-yl-[2-(4-methoxyphenyl)quinolin-4-yl]methanone;dihydrochloride
CID 119415935

Frequently Asked Questions

What is the IUPAC name of 13-methyl-10-(piperazine-1-carbonyl)-3,5,12,18-tetrazatetracyclo[18.3.1.04,12.06,11]tetracosa-1(23),4,6,8,10,20(24),21-heptaene-2,19-dione?
The IUPAC name of 13-methyl-10-(piperazine-1-carbonyl)-3,5,12,18-tetrazatetracyclo[18.3.1.04,12.06,11]tetracosa-1(23),4,6,8,10,20(24),21-heptaene-2,19-dione (CID 166454191) is 13-methyl-10-(piperazine-1-carbonyl)-3,5,12,18-tetrazatetracyclo[18.3.1.04,12.06,11]tetracosa-1(23),4,6,8,10,20(24),21-heptaene-2,19-dione.
What is the SMILES notation for 13-methyl-10-(piperazine-1-carbonyl)-3,5,12,18-tetrazatetracyclo[18.3.1.04,12.06,11]tetracosa-1(23),4,6,8,10,20(24),21-heptaene-2,19-dione?
The canonical SMILES for 13-methyl-10-(piperazine-1-carbonyl)-3,5,12,18-tetrazatetracyclo[18.3.1.04,12.06,11]tetracosa-1(23),4,6,8,10,20(24),21-heptaene-2,19-dione is CC1CCCCNC(=O)c2cccc(c2)C(=O)Nc2nc3cccc(C(=O)N4CCNCC4)c3n21.
What is the InChIKey of 13-methyl-10-(piperazine-1-carbonyl)-3,5,12,18-tetrazatetracyclo[18.3.1.04,12.06,11]tetracosa-1(23),4,6,8,10,20(24),21-heptaene-2,19-dione?
The InChIKey is CWQBNGSOXRRFPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N6O3/c1-17-6-2-3-11-28-23(33)18-7-4-8-19(16-18)24(34)30-26-29-21-10-5-9-20(22(21)32(17)26)25(35)31-14-12-27-13-15-31/h4-5,7-10,16-17,27H,2-3,6,11-15H2,1H3,(H,28,33)(H,29,30,34).
What are the key properties of 13-methyl-10-(piperazine-1-carbonyl)-3,5,12,18-tetrazatetracyclo[18.3.1.04,12.06,11]tetracosa-1(23),4,6,8,10,20(24),21-heptaene-2,19-dione?
13-methyl-10-(piperazine-1-carbonyl)-3,5,12,18-tetrazatetracyclo[18.3.1.04,12.06,11]tetracosa-1(23),4,6,8,10,20(24),21-heptaene-2,19-dione has a molecular weight of 474.57 g/mol, XLogP of 2.81, 1 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 13-methyl-10-(piperazine-1-carbonyl)-3,5,12,18-tetrazatetracyclo[18.3.1.04,12.06,11]tetracosa-1(23),4,6,8,10,20(24),21-heptaene-2,19-dione is sourced from PubChem (CID 166454191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).