10-methyl-17-oxa-3-thia-7,10,11,14,20,22,26-heptazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8,11,21,23-heptaene-6,13-dione

C18H19N7O3S — CID 90431253

IUPAC10-methyl-17-oxa-3-thia-7,10,11,14,20,22,26-heptazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8,11,21,23-heptaene-6,13-dione
SMILESCn1cc2c(n1)C(=O)NCCOCCNc1cc(ccn1)-c1nc(cs1)C(=O)N2
InChIInChI=1S/C18H19N7O3S/c1-25-9-12-15(24-25)17(27)21-5-7-28-6-4-20-14-8-11(2-3-19-14)18-23-13(10-29-18)16(26)22-12/h2-3,8-10H,4-7H2,1H3,(H,19,20)(H,21,27)(H,22,26)
InChIKeyHDTBTAVGTDLNHL-UHFFFAOYSA-N
MW413.46 g/mol
LogP1.36
Rot. Bonds

About 10-methyl-17-oxa-3-thia-7,10,11,14,20,22,26-heptazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8,11,21,23-heptaene-6,13-dione

10-methyl-17-oxa-3-thia-7,10,11,14,20,22,26-heptazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8,11,21,23-heptaene-6,13-dione (PubChem CID 90431253) has the molecular formula C18H19N7O3S and a molecular weight of 413.46 g/mol. Its IUPAC name is 10-methyl-17-oxa-3-thia-7,10,11,14,20,22,26-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 Name10-methyl-17-oxa-3-thia-7,10,11,14,20,22,26-heptazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8,11,21,23-heptaene-6,13-dione
PubChem CID90431253
Molecular FormulaC18H19N7O3S
Molecular Weight413.46 g/mol
Exact Mass413.13
IUPAC Name10-methyl-17-oxa-3-thia-7,10,11,14,20,22,26-heptazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8,11,21,23-heptaene-6,13-dione
SMILESCn1cc2c(n1)C(=O)NCCOCCNc1cc(ccn1)-c1nc(cs1)C(=O)N2
InChIInChI=1S/C18H19N7O3S/c1-25-9-12-15(24-25)17(27)21-5-7-28-6-4-20-14-8-11(2-3-19-14)18-23-13(10-29-18)16(26)22-12/h2-3,8-10H,4-7H2,1H3,(H,19,20)(H,21,27)(H,22,26)
InChIKeyHDTBTAVGTDLNHL-UHFFFAOYSA-N
XLogP1.36
TPSA123.06 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.46
LogP ≤ 51.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 10-methyl-17-oxa-3-thia-7,10,11,14,20,22,26-heptazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8,11,21,23-heptaene-6,13-dione with MolForge

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Related Compounds

1-methyl-4-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-5-N-(2-phenylimidazo[1,2-a]pyrimidin-7-yl)pyrazole-4,5-dicarboxamide
CID 53469815
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
5-amino-N-[5-(4-amino-5-methoxy-azepan-1-yl)-1-methyl-pyrazol-4-yl]-2-(2-pyridyl)thiazole-4-carboxamide
CID 74983191
5-amino-N-[5-[(4R,5R)-4-amino-5-fluoroazepan-1-yl]-1-methylpyrazol-4-yl]-2-(4-methyl-3-pyridinyl)-1,3-thiazole-4-carboxamide
CID 74983253
2-[1-[5-methyl-1-(4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)pyrazole-4-carbonyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide
CID 137049532
2-[5-methyl-4-[4-(4-pyridin-4-yl-1,3-thiazol-2-yl)piperazine-1-carbonyl]pyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one
CID 137049683
4-(azetidine-1-carbonyl)-1-methyl-N-[2-(morpholin-4-yl)-1,3-benzothiazol-5-yl]-1H-pyrazole-5-carboxamide
CID 165368500
N-[4-(2-methoxyethylamino)-2-pyridinyl]-2-(4-propan-2-yl-1,2,4-triazol-3-yl)-1,3-thiazole-4-carboxamide
CID 137644068
N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(2-anilino-1,3-thiazol-4-yl)methyl]pyrazole-4-carboxamide
CID 56836262
N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]pyrazole-4-carboxamide
CID 56836328

Frequently Asked Questions

What is the IUPAC name of 10-methyl-17-oxa-3-thia-7,10,11,14,20,22,26-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 10-methyl-17-oxa-3-thia-7,10,11,14,20,22,26-heptazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8,11,21,23-heptaene-6,13-dione (CID 90431253) is 10-methyl-17-oxa-3-thia-7,10,11,14,20,22,26-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 10-methyl-17-oxa-3-thia-7,10,11,14,20,22,26-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 10-methyl-17-oxa-3-thia-7,10,11,14,20,22,26-heptazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8,11,21,23-heptaene-6,13-dione is Cn1cc2c(n1)C(=O)NCCOCCNc1cc(ccn1)-c1nc(cs1)C(=O)N2.
What is the InChIKey of 10-methyl-17-oxa-3-thia-7,10,11,14,20,22,26-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 HDTBTAVGTDLNHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N7O3S/c1-25-9-12-15(24-25)17(27)21-5-7-28-6-4-20-14-8-11(2-3-19-14)18-23-13(10-29-18)16(26)22-12/h2-3,8-10H,4-7H2,1H3,(H,19,20)(H,21,27)(H,22,26).
What are the key properties of 10-methyl-17-oxa-3-thia-7,10,11,14,20,22,26-heptazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8,11,21,23-heptaene-6,13-dione?
10-methyl-17-oxa-3-thia-7,10,11,14,20,22,26-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 413.46 g/mol, XLogP of 1.36, 0 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 10-methyl-17-oxa-3-thia-7,10,11,14,20,22,26-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 90431253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).