19-methyl-3-(2-methylpropyl)-7-(thiophene-3-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

C29H26N4O2S — CID 11443318

IUPAC19-methyl-3-(2-methylpropyl)-7-(thiophene-3-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)Cn1c2ccc(C(=O)c3ccsc3)cc2c2c3c(c4c(c21)CCc1nn(C)cc1-4)C(=O)NC3
InChIInChI=1S/C29H26N4O2S/c1-15(2)12-33-23-7-4-16(28(34)17-8-9-36-14-17)10-19(23)25-20-11-30-29(35)26(20)24-18(27(25)33)5-6-22-21(24)13-32(3)31-22/h4,7-10,13-15H,5-6,11-12H2,1-3H3,(H,30,35)
InChIKeyJDUMVZKYGAMGIV-UHFFFAOYSA-N
MW494.62 g/mol
LogP5.49
Rot. Bonds4

About 19-methyl-3-(2-methylpropyl)-7-(thiophene-3-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-(thiophene-3-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 11443318) has the molecular formula C29H26N4O2S and a molecular weight of 494.62 g/mol. Its IUPAC name is 19-methyl-3-(2-methylpropyl)-7-(thiophene-3-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-(thiophene-3-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 CID11443318
Molecular FormulaC29H26N4O2S
Molecular Weight494.62 g/mol
Exact Mass494.18
IUPAC Name19-methyl-3-(2-methylpropyl)-7-(thiophene-3-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)Cn1c2ccc(C(=O)c3ccsc3)cc2c2c3c(c4c(c21)CCc1nn(C)cc1-4)C(=O)NC3
InChIInChI=1S/C29H26N4O2S/c1-15(2)12-33-23-7-4-16(28(34)17-8-9-36-14-17)10-19(23)25-20-11-30-29(35)26(20)24-18(27(25)33)5-6-22-21(24)13-32(3)31-22/h4,7-10,13-15H,5-6,11-12H2,1-3H3,(H,30,35)
InChIKeyJDUMVZKYGAMGIV-UHFFFAOYSA-N
XLogP5.49
TPSA68.92 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.62
LogP ≤ 55.49
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-(thiophene-3-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-(thiophene-3-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-(thiophene-3-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 11443318) is 19-methyl-3-(2-methylpropyl)-7-(thiophene-3-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-(thiophene-3-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-(thiophene-3-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)Cn1c2ccc(C(=O)c3ccsc3)cc2c2c3c(c4c(c21)CCc1nn(C)cc1-4)C(=O)NC3.
What is the InChIKey of 19-methyl-3-(2-methylpropyl)-7-(thiophene-3-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 JDUMVZKYGAMGIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26N4O2S/c1-15(2)12-33-23-7-4-16(28(34)17-8-9-36-14-17)10-19(23)25-20-11-30-29(35)26(20)24-18(27(25)33)5-6-22-21(24)13-32(3)31-22/h4,7-10,13-15H,5-6,11-12H2,1-3H3,(H,30,35).
What are the key properties of 19-methyl-3-(2-methylpropyl)-7-(thiophene-3-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-(thiophene-3-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 494.62 g/mol, XLogP of 5.49, 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-(thiophene-3-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 11443318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).