19-methyl-3-propan-2-yl-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

C28H24N4O2S — CID 11420237

IUPAC19-methyl-3-propan-2-yl-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
SMILESCC(C)n1c2ccc(C(=O)c3cccs3)cc2c2c3c(c4c(c21)CCc1nn(C)cc1-4)C(=O)NC3
InChIInChI=1S/C28H24N4O2S/c1-14(2)32-21-9-6-15(27(33)22-5-4-10-35-22)11-17(21)24-18-12-29-28(34)25(18)23-16(26(24)32)7-8-20-19(23)13-31(3)30-20/h4-6,9-11,13-14H,7-8,12H2,1-3H3,(H,29,34)
InChIKeyWLOVTHFKGZKSJV-UHFFFAOYSA-N
MW480.59 g/mol
LogP5.41
Rot. Bonds3

About 19-methyl-3-propan-2-yl-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

19-methyl-3-propan-2-yl-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 (PubChem CID 11420237) has the molecular formula C28H24N4O2S and a molecular weight of 480.59 g/mol. Its IUPAC name is 19-methyl-3-propan-2-yl-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.

Molecular Properties

Compound Name19-methyl-3-propan-2-yl-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
PubChem CID11420237
Molecular FormulaC28H24N4O2S
Molecular Weight480.59 g/mol
Exact Mass480.16
IUPAC Name19-methyl-3-propan-2-yl-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
SMILESCC(C)n1c2ccc(C(=O)c3cccs3)cc2c2c3c(c4c(c21)CCc1nn(C)cc1-4)C(=O)NC3
InChIInChI=1S/C28H24N4O2S/c1-14(2)32-21-9-6-15(27(33)22-5-4-10-35-22)11-17(21)24-18-12-29-28(34)25(18)23-16(26(24)32)7-8-20-19(23)13-31(3)30-20/h4-6,9-11,13-14H,7-8,12H2,1-3H3,(H,29,34)
InChIKeyWLOVTHFKGZKSJV-UHFFFAOYSA-N
XLogP5.41
TPSA68.92 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.59
LogP ≤ 55.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 19-methyl-3-propan-2-yl-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 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-propan-2-yl-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?
The IUPAC name of 19-methyl-3-propan-2-yl-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 11420237) is 19-methyl-3-propan-2-yl-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.
What is the SMILES notation for 19-methyl-3-propan-2-yl-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?
The canonical SMILES for 19-methyl-3-propan-2-yl-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 is CC(C)n1c2ccc(C(=O)c3cccs3)cc2c2c3c(c4c(c21)CCc1nn(C)cc1-4)C(=O)NC3.
What is the InChIKey of 19-methyl-3-propan-2-yl-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?
The InChIKey is WLOVTHFKGZKSJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24N4O2S/c1-14(2)32-21-9-6-15(27(33)22-5-4-10-35-22)11-17(21)24-18-12-29-28(34)25(18)23-16(26(24)32)7-8-20-19(23)13-31(3)30-20/h4-6,9-11,13-14H,7-8,12H2,1-3H3,(H,29,34).
What are the key properties of 19-methyl-3-propan-2-yl-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?
19-methyl-3-propan-2-yl-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 has a molecular weight of 480.59 g/mol, XLogP of 5.41, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 19-methyl-3-propan-2-yl-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 is sourced from PubChem (CID 11420237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).