17-[3-(dimethylamino)propanoyl]-10-(oxan-4-yl)-3-thia-7,10,11,14,17,22,26-heptazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8,11,21,23-heptaene-6,13-dione

C28H36N8O4S — CID 118641124

IUPAC17-[3-(dimethylamino)propanoyl]-10-(oxan-4-yl)-3-thia-7,10,11,14,17,22,26-heptazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8,11,21,23-heptaene-6,13-dione
SMILESCN(C)CCC(=O)N1CCCc2cc(ccn2)-c2nc(cs2)C(=O)Nc2cn(C3CCOCC3)nc2C(=O)NCC1
InChIInChI=1S/C28H36N8O4S/c1-34(2)12-6-24(37)35-11-3-4-20-16-19(5-9-29-20)28-32-23(18-41-28)26(38)31-22-17-36(21-7-14-40-15-8-21)33-25(22)27(39)30-10-13-35/h5,9,16-18,21H,3-4,6-8,10-15H2,1-2H3,(H,30,39)(H,31,38)
InChIKeyWUSJCOQQHCFTGL-UHFFFAOYSA-N
MW580.72 g/mol
LogP2.46
Rot. Bonds4

About 17-[3-(dimethylamino)propanoyl]-10-(oxan-4-yl)-3-thia-7,10,11,14,17,22,26-heptazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8,11,21,23-heptaene-6,13-dione

17-[3-(dimethylamino)propanoyl]-10-(oxan-4-yl)-3-thia-7,10,11,14,17,22,26-heptazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8,11,21,23-heptaene-6,13-dione (PubChem CID 118641124) has the molecular formula C28H36N8O4S and a molecular weight of 580.72 g/mol. Its IUPAC name is 17-[3-(dimethylamino)propanoyl]-10-(oxan-4-yl)-3-thia-7,10,11,14,17,22,26-heptazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8,11,21,23-heptaene-6,13-dione.

Molecular Properties

Compound Name17-[3-(dimethylamino)propanoyl]-10-(oxan-4-yl)-3-thia-7,10,11,14,17,22,26-heptazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8,11,21,23-heptaene-6,13-dione
PubChem CID118641124
Molecular FormulaC28H36N8O4S
Molecular Weight580.72 g/mol
Exact Mass580.26
IUPAC Name17-[3-(dimethylamino)propanoyl]-10-(oxan-4-yl)-3-thia-7,10,11,14,17,22,26-heptazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8,11,21,23-heptaene-6,13-dione
SMILESCN(C)CCC(=O)N1CCCc2cc(ccn2)-c2nc(cs2)C(=O)Nc2cn(C3CCOCC3)nc2C(=O)NCC1
InChIInChI=1S/C28H36N8O4S/c1-34(2)12-6-24(37)35-11-3-4-20-16-19(5-9-29-20)28-32-23(18-41-28)26(38)31-22-17-36(21-7-14-40-15-8-21)33-25(22)27(39)30-10-13-35/h5,9,16-18,21H,3-4,6-8,10-15H2,1-2H3,(H,30,39)(H,31,38)
InChIKeyWUSJCOQQHCFTGL-UHFFFAOYSA-N
XLogP2.46
TPSA134.58 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500580.72
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 17-[3-(dimethylamino)propanoyl]-10-(oxan-4-yl)-3-thia-7,10,11,14,17,22,26-heptazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8,11,21,23-heptaene-6,13-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(azetidine-1-carbonyl)-1-methyl-N-[2-(5-methyl-4-phenyl-1,3-thiazol-2-yl)ethyl]pyrazole-5-carboxamide
CID 71505323
US9586948, Example 22
CID 117872182
US9617282, Example 47
CID 118641177
US9617282, Example 95
CID 118641364
10-(2-Morpholin-4-ylethyl)-17-oxa-3-thia-7,10,11,14,21,25-hexazatetracyclo[18.3.1.12,5.08,12]pentacosa-1(24),2(25),4,8,11,20,22-heptaene-6,13-dione
CID 118719446
4-Methyl-2-[(E)-2-(3-methyl-5-pyridin-2-yl-3H-[1,2,3]triazol-4-yl)-vinyl]-thiazole-5-carboxylic acid (tetrahydro-pyran-4-yl)-amide
CID 57329924
4-(azetidine-1-carbonyl)-1-methyl-N-[2-(2-phenyl-1,3-thiazol-4-yl)ethyl]pyrazole-5-carboxamide
CID 71288662
4-(azetidine-1-carbonyl)-N-[2-[2-(2-ethyl-4-pyridinyl)-5-methyl-1,3-thiazol-4-yl]ethyl]-1-methylpyrazole-5-carboxamide
CID 71288712
5-[(2-methyl-1,3-thiazol-4-yl)carbonyl]-1-(2-phenylethyl)-N-(2-pyridinylmethyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxamide
CID 26134787
2-(2,6-difluorophenyl)-N-[4-(oxan-4-ylcarbamoyl)-3-pyridinyl]-1,3-thiazole-4-carboxamide
CID 71262605
5-[[1-(Piperidin-4-ylmethyl)pyrazole-4-carbonyl]amino]-2-pyridin-4-yl-1,3-thiazole-4-carboxamide
CID 71060953
US9617282, Example 96
CID 86298868

Frequently Asked Questions

What is the IUPAC name of 17-[3-(dimethylamino)propanoyl]-10-(oxan-4-yl)-3-thia-7,10,11,14,17,22,26-heptazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8,11,21,23-heptaene-6,13-dione?
The IUPAC name of 17-[3-(dimethylamino)propanoyl]-10-(oxan-4-yl)-3-thia-7,10,11,14,17,22,26-heptazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8,11,21,23-heptaene-6,13-dione (CID 118641124) is 17-[3-(dimethylamino)propanoyl]-10-(oxan-4-yl)-3-thia-7,10,11,14,17,22,26-heptazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8,11,21,23-heptaene-6,13-dione.
What is the SMILES notation for 17-[3-(dimethylamino)propanoyl]-10-(oxan-4-yl)-3-thia-7,10,11,14,17,22,26-heptazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8,11,21,23-heptaene-6,13-dione?
The canonical SMILES for 17-[3-(dimethylamino)propanoyl]-10-(oxan-4-yl)-3-thia-7,10,11,14,17,22,26-heptazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8,11,21,23-heptaene-6,13-dione is CN(C)CCC(=O)N1CCCc2cc(ccn2)-c2nc(cs2)C(=O)Nc2cn(C3CCOCC3)nc2C(=O)NCC1.
What is the InChIKey of 17-[3-(dimethylamino)propanoyl]-10-(oxan-4-yl)-3-thia-7,10,11,14,17,22,26-heptazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8,11,21,23-heptaene-6,13-dione?
The InChIKey is WUSJCOQQHCFTGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N8O4S/c1-34(2)12-6-24(37)35-11-3-4-20-16-19(5-9-29-20)28-32-23(18-41-28)26(38)31-22-17-36(21-7-14-40-15-8-21)33-25(22)27(39)30-10-13-35/h5,9,16-18,21H,3-4,6-8,10-15H2,1-2H3,(H,30,39)(H,31,38).
What are the key properties of 17-[3-(dimethylamino)propanoyl]-10-(oxan-4-yl)-3-thia-7,10,11,14,17,22,26-heptazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8,11,21,23-heptaene-6,13-dione?
17-[3-(dimethylamino)propanoyl]-10-(oxan-4-yl)-3-thia-7,10,11,14,17,22,26-heptazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8,11,21,23-heptaene-6,13-dione has a molecular weight of 580.72 g/mol, XLogP of 2.46, 4 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 17-[3-(dimethylamino)propanoyl]-10-(oxan-4-yl)-3-thia-7,10,11,14,17,22,26-heptazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8,11,21,23-heptaene-6,13-dione is sourced from PubChem (CID 118641124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).