19-methyl-3-(2-methylpropyl)-7-(4-methylthiophene-2-carbonyl)-3,13,19,20-tetrazahexacyclo[14.7.0.02,10.04,9.011,15.017,21]tricosa-1(16),2(10),4(9),5,7,11(15),17,20-octaen-14-one

C30H28N4O2S — CID 11214363

IUPAC19-methyl-3-(2-methylpropyl)-7-(4-methylthiophene-2-carbonyl)-3,13,19,20-tetrazahexacyclo[14.7.0.02,10.04,9.011,15.017,21]tricosa-1(16),2(10),4(9),5,7,11(15),17,20-octaen-14-one
SMILESCc1csc(C(=O)c2ccc3c(c2)c2c4c(c5c(c2n3CC(C)C)CCc2nn(C)cc2-5)C(=O)NC4)c1
InChIInChI=1S/C30H28N4O2S/c1-15(2)12-34-23-8-5-17(29(35)24-9-16(3)14-37-24)10-19(23)26-20-11-31-30(36)27(20)25-18(28(26)34)6-7-22-21(25)13-33(4)32-22/h5,8-10,13-15H,6-7,11-12H2,1-4H3,(H,31,36)
InChIKeyNCTPAZULGKKAQA-UHFFFAOYSA-N
MW508.65 g/mol
LogP5.79
Rot. Bonds4

About 19-methyl-3-(2-methylpropyl)-7-(4-methylthiophene-2-carbonyl)-3,13,19,20-tetrazahexacyclo[14.7.0.02,10.04,9.011,15.017,21]tricosa-1(16),2(10),4(9),5,7,11(15),17,20-octaen-14-one

19-methyl-3-(2-methylpropyl)-7-(4-methylthiophene-2-carbonyl)-3,13,19,20-tetrazahexacyclo[14.7.0.02,10.04,9.011,15.017,21]tricosa-1(16),2(10),4(9),5,7,11(15),17,20-octaen-14-one (PubChem CID 11214363) has the molecular formula C30H28N4O2S and a molecular weight of 508.65 g/mol. Its IUPAC name is 19-methyl-3-(2-methylpropyl)-7-(4-methylthiophene-2-carbonyl)-3,13,19,20-tetrazahexacyclo[14.7.0.02,10.04,9.011,15.017,21]tricosa-1(16),2(10),4(9),5,7,11(15),17,20-octaen-14-one.

Molecular Properties

Compound Name19-methyl-3-(2-methylpropyl)-7-(4-methylthiophene-2-carbonyl)-3,13,19,20-tetrazahexacyclo[14.7.0.02,10.04,9.011,15.017,21]tricosa-1(16),2(10),4(9),5,7,11(15),17,20-octaen-14-one
PubChem CID11214363
Molecular FormulaC30H28N4O2S
Molecular Weight508.65 g/mol
Exact Mass508.19
IUPAC Name19-methyl-3-(2-methylpropyl)-7-(4-methylthiophene-2-carbonyl)-3,13,19,20-tetrazahexacyclo[14.7.0.02,10.04,9.011,15.017,21]tricosa-1(16),2(10),4(9),5,7,11(15),17,20-octaen-14-one
SMILESCc1csc(C(=O)c2ccc3c(c2)c2c4c(c5c(c2n3CC(C)C)CCc2nn(C)cc2-5)C(=O)NC4)c1
InChIInChI=1S/C30H28N4O2S/c1-15(2)12-34-23-8-5-17(29(35)24-9-16(3)14-37-24)10-19(23)26-20-11-31-30(36)27(20)25-18(28(26)34)6-7-22-21(25)13-33(4)32-22/h5,8-10,13-15H,6-7,11-12H2,1-4H3,(H,31,36)
InChIKeyNCTPAZULGKKAQA-UHFFFAOYSA-N
XLogP5.79
TPSA68.92 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.65
LogP ≤ 55.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}

Analyze 19-methyl-3-(2-methylpropyl)-7-(4-methylthiophene-2-carbonyl)-3,13,19,20-tetrazahexacyclo[14.7.0.02,10.04,9.011,15.017,21]tricosa-1(16),2(10),4(9),5,7,11(15),17,20-octaen-14-one with MolForge

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Related Compounds

3-Ethyl-19-methyl-7-(thiophene-2-carbonyl)-3,13,19,20-tetrazahexacyclo[14.7.0.02,10.04,9.011,15.017,21]tricosa-1(16),2(10),4(9),5,7,11(15),17,20-octaen-14-one
CID 11294266
7-[(1E)-1-(methoxyimino)ethyl]-19-methyl-3,13,19,20-tetraazahexacyclo[14.7.0.0^{2,10}.0^{4,9}.0^{11,15}.0^{17,21}]tricosa-1(16),2(10),4,6,8,11(15),17,20-octaen-14-one
CID 44447876
7-[(E)-N-hydroxy-C-methylcarbonimidoyl]-19-methyl-3,13,19,20-tetrazahexacyclo[14.7.0.02,10.04,9.011,15.017,21]tricosa-1(16),2(10),4(9),5,7,11(15),17,20-octaen-14-one
CID 44447880
7-[(1E)-1-(methoxyimino)ethyl]-19-methyl-3-propyl-3,13,19,20-tetraazahexacyclo[14.7.0.0^{2,10}.0^{4,9}.0^{11,15}.0^{17,21}]tricosa-1(16),2(10),4,6,8,11(15),17,20-octaen-14-one
CID 44447887
7-[(1E)-1-(methoxyimino)ethyl]-19-methyl-3-(2-methylpropyl)-3,13,19,20-tetraazahexacyclo[14.7.0.0^{2,10}.0^{4,9}.0^{11,15}.0^{17,21}]tricosa-1(16),2(10),4,6,8,11(15),17,20-octaen-14-one
CID 44447890
3-[1-(3-Dimethylamino-propyl)-1H-indazol-3-yl]-4-(1-thiophen-2-yl-1H-indol-3-yl)-pyrrole-2,5-dione
CID 10185160
3-(1-Benzo[b]thiophen-2-yl-1H-indol-3-yl)-4-[1-(3-dimethylamino-propyl)-1H-indazol-3-yl]-pyrrole-2,5-dione
CID 10187378
3-(1-(3-aminopropyl)-1H-indazol-3-yl)-4-(1-(benzo[b]thiophen-3-yl)-1H-indol-3-yl)-1H-pyrrole-2,5-dione
CID 10301495
7-(3-Chlorothiophene-2-carbonyl)-19-methyl-3-(2-methylpropyl)-3,13,19,20-tetrazahexacyclo[14.7.0.02,10.04,9.011,15.017,21]tricosa-1(16),2(10),4(9),5,7,11(15),17,20-octaen-14-one
CID 11443940
19-Methyl-3,13,19,20-tetraazahexacyclo[14.7.0.0^{2,10}.0^{4,9}.0^{11,15}.0^{17,21}]tricosa-1(16),2(10),4,6,8,11(15),17,20-octaen-14-one
CID 16727122
7-Amino-19-methyl-3-(2-methylpropyl)-3,13,19,20-tetraazahexacyclo[14.7.0.0^{2,10}.0^{4,9}.0^{11,15}.0^{17,21}]tricosa-1(16),2(10),4,6,8,11(15),17,20-octaen-14-one
CID 44418298
Urea, N'-(4,5,6,11,12,13-hexahydro-2-methyl-4-oxo-11-propyl-2H-indazolo[5,4-a]pyrrolo[3,4-c]carbazol-8-yl)-N-methyl-N-phenyl-
CID 44418327

Frequently Asked Questions

What is the IUPAC name of 19-methyl-3-(2-methylpropyl)-7-(4-methylthiophene-2-carbonyl)-3,13,19,20-tetrazahexacyclo[14.7.0.02,10.04,9.011,15.017,21]tricosa-1(16),2(10),4(9),5,7,11(15),17,20-octaen-14-one?
The IUPAC name of 19-methyl-3-(2-methylpropyl)-7-(4-methylthiophene-2-carbonyl)-3,13,19,20-tetrazahexacyclo[14.7.0.02,10.04,9.011,15.017,21]tricosa-1(16),2(10),4(9),5,7,11(15),17,20-octaen-14-one (CID 11214363) is 19-methyl-3-(2-methylpropyl)-7-(4-methylthiophene-2-carbonyl)-3,13,19,20-tetrazahexacyclo[14.7.0.02,10.04,9.011,15.017,21]tricosa-1(16),2(10),4(9),5,7,11(15),17,20-octaen-14-one.
What is the SMILES notation for 19-methyl-3-(2-methylpropyl)-7-(4-methylthiophene-2-carbonyl)-3,13,19,20-tetrazahexacyclo[14.7.0.02,10.04,9.011,15.017,21]tricosa-1(16),2(10),4(9),5,7,11(15),17,20-octaen-14-one?
The canonical SMILES for 19-methyl-3-(2-methylpropyl)-7-(4-methylthiophene-2-carbonyl)-3,13,19,20-tetrazahexacyclo[14.7.0.02,10.04,9.011,15.017,21]tricosa-1(16),2(10),4(9),5,7,11(15),17,20-octaen-14-one is Cc1csc(C(=O)c2ccc3c(c2)c2c4c(c5c(c2n3CC(C)C)CCc2nn(C)cc2-5)C(=O)NC4)c1.
What is the InChIKey of 19-methyl-3-(2-methylpropyl)-7-(4-methylthiophene-2-carbonyl)-3,13,19,20-tetrazahexacyclo[14.7.0.02,10.04,9.011,15.017,21]tricosa-1(16),2(10),4(9),5,7,11(15),17,20-octaen-14-one?
The InChIKey is NCTPAZULGKKAQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28N4O2S/c1-15(2)12-34-23-8-5-17(29(35)24-9-16(3)14-37-24)10-19(23)26-20-11-31-30(36)27(20)25-18(28(26)34)6-7-22-21(25)13-33(4)32-22/h5,8-10,13-15H,6-7,11-12H2,1-4H3,(H,31,36).
What are the key properties of 19-methyl-3-(2-methylpropyl)-7-(4-methylthiophene-2-carbonyl)-3,13,19,20-tetrazahexacyclo[14.7.0.02,10.04,9.011,15.017,21]tricosa-1(16),2(10),4(9),5,7,11(15),17,20-octaen-14-one?
19-methyl-3-(2-methylpropyl)-7-(4-methylthiophene-2-carbonyl)-3,13,19,20-tetrazahexacyclo[14.7.0.02,10.04,9.011,15.017,21]tricosa-1(16),2(10),4(9),5,7,11(15),17,20-octaen-14-one has a molecular weight of 508.65 g/mol, XLogP of 5.79, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 19-methyl-3-(2-methylpropyl)-7-(4-methylthiophene-2-carbonyl)-3,13,19,20-tetrazahexacyclo[14.7.0.02,10.04,9.011,15.017,21]tricosa-1(16),2(10),4(9),5,7,11(15),17,20-octaen-14-one is sourced from PubChem (CID 11214363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).