19-(aminomethylidene)-6-(oxan-4-yl)-13-oxo-13λ4-thia-3,6,7,10,17,24-hexazatricyclo[18.3.1.04,8]tetracosa-1(23),4,7,17,20(24),21-hexaene-2,9-dione

C23H29N7O4S — CID 163621946

IUPAC19-(aminomethylidene)-6-(oxan-4-yl)-13-oxo-13λ4-thia-3,6,7,10,17,24-hexazatricyclo[18.3.1.04,8]tetracosa-1(23),4,7,17,20(24),21-hexaene-2,9-dione
SMILESNC=C1/C=N/CCCS(=O)CCNC(=O)c2nn(C3CCOCC3)cc2NC(=O)c2cccc1n2
InChIInChI=1S/C23H29N7O4S/c24-13-16-14-25-7-2-11-35(33)12-8-26-23(32)21-20(15-30(29-21)17-5-9-34-10-6-17)28-22(31)19-4-1-3-18(16)27-19/h1,3-4,13-15,17H,2,5-12,24H2,(H,26,32)(H,28,31)/b16-13?,25-14+
InChIKeyGKYJXFXXVYSDGO-BZMPBLHCSA-N
MW499.60 g/mol
LogP1.13
Rot. Bonds1

About 19-(aminomethylidene)-6-(oxan-4-yl)-13-oxo-13λ4-thia-3,6,7,10,17,24-hexazatricyclo[18.3.1.04,8]tetracosa-1(23),4,7,17,20(24),21-hexaene-2,9-dione

19-(aminomethylidene)-6-(oxan-4-yl)-13-oxo-13λ4-thia-3,6,7,10,17,24-hexazatricyclo[18.3.1.04,8]tetracosa-1(23),4,7,17,20(24),21-hexaene-2,9-dione (PubChem CID 163621946) has the molecular formula C23H29N7O4S and a molecular weight of 499.60 g/mol. Its IUPAC name is 19-(aminomethylidene)-6-(oxan-4-yl)-13-oxo-13λ4-thia-3,6,7,10,17,24-hexazatricyclo[18.3.1.04,8]tetracosa-1(23),4,7,17,20(24),21-hexaene-2,9-dione.

Molecular Properties

Compound Name19-(aminomethylidene)-6-(oxan-4-yl)-13-oxo-13λ4-thia-3,6,7,10,17,24-hexazatricyclo[18.3.1.04,8]tetracosa-1(23),4,7,17,20(24),21-hexaene-2,9-dione
PubChem CID163621946
Molecular FormulaC23H29N7O4S
Molecular Weight499.60 g/mol
Exact Mass499.20
IUPAC Name19-(aminomethylidene)-6-(oxan-4-yl)-13-oxo-13λ4-thia-3,6,7,10,17,24-hexazatricyclo[18.3.1.04,8]tetracosa-1(23),4,7,17,20(24),21-hexaene-2,9-dione
SMILESNC=C1/C=N/CCCS(=O)CCNC(=O)c2nn(C3CCOCC3)cc2NC(=O)c2cccc1n2
InChIInChI=1S/C23H29N7O4S/c24-13-16-14-25-7-2-11-35(33)12-8-26-23(32)21-20(15-30(29-21)17-5-9-34-10-6-17)28-22(31)19-4-1-3-18(16)27-19/h1,3-4,13-15,17H,2,5-12,24H2,(H,26,32)(H,28,31)/b16-13?,25-14+
InChIKeyGKYJXFXXVYSDGO-BZMPBLHCSA-N
XLogP1.13
TPSA153.59 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds1
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.60
LogP ≤ 51.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 19-(aminomethylidene)-6-(oxan-4-yl)-13-oxo-13λ4-thia-3,6,7,10,17,24-hexazatricyclo[18.3.1.04,8]tetracosa-1(23),4,7,17,20(24),21-hexaene-2,9-dione with MolForge

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Related Compounds

16-(oxan-4-yl)-9,9-dioxo-9λ6-thia-4,5,12,15,16,19,25-heptazatetracyclo[19.3.1.12,5.014,18]hexacosa-1(25),2(26),3,14,17,21,23-heptaene-13,20-dione;16-(oxan-4-yl)-9-oxo-9λ4-thia-4,5,12,15,16,19,25-heptazatetracyclo[19.3.1.12,5.014,18]hexacosa-1(25),2(26),3,14,17,21,23-heptaene-13,20-dione;16-(oxan-4-yl)-9-thia-4,5,12,15,16,19,25-heptazatetracyclo[19.3.1.12,5.014,18]hexacosa-1(25),2(26),3,14,17,21,23-heptaene-13,20-dione
CID 157370042
16-(oxan-4-yl)-5,12,15,16,19,25-hexazatetracyclo[19.3.1.12,5.014,18]hexacosa-1(25),2(26),3,14,17,21,23-heptaene-13,20-dione
CID 163896214
10-(oxan-4-yl)-3,17,20-trioxa-7,10,11,14,22,26-hexazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8,11,21,23-heptaene-6,13-dione
CID 86299640
17-(2,2-dimethylpropanoyl)-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 118641123
12-tert-butyl-20-oxa-1,9,12,13,16,25,26-heptazatetracyclo[19.3.1.13,7.010,14]hexacosa-3(26),4,6,10,13,21(25),22-heptaene-8,15,24-trione;18-hydroxy-12-methyl-20-oxa-1,9,12,13,16,25-hexazatetracyclo[19.3.1.13,7.010,14]hexacosa-3(26),4,6,10,13,21(25),22-heptaene-8,15,24-trione;18-hydroxy-12-(oxan-4-yl)-20-oxa-1,9,12,13,16,25-hexazatetracyclo[19.3.1.13,7.010,14]hexacosa-3(26),4,6,10,13,21(25),22-heptaene-8,15,24-trione;12-(oxan-4-yl)-20-oxa-1,9,12,13,16,25,26-heptazatetracyclo[19.3.1.13,7.010,14]hexacosa-3(26),4,6,10,13,21(25),22-heptaene-8,15,24-trione
CID 159800023
17-ethyl-10-(oxan-4-yl)-3-thia-7,10,11,17,22,26-hexazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8,11,21,23-heptaene-6,13-dione
CID 158417499
(8Z)-16-methyl-4,5,12,15,16,19,25-heptazatetracyclo[19.3.1.12,5.014,18]hexacosa-1(25),2(26),3,8,14,17,21,23-octaene-13,20-dione
CID 122472102
(8E)-16-methyl-4,5,12,15,16,19,25-heptazatetracyclo[19.3.1.12,5.014,18]hexacosa-1(25),2(26),3,8,14,17,21,23-octaene-13,20-dione
CID 122472100
15-(2-hydroxyethyl)-10-(oxan-4-yl)-3-thia-7,10,11,17,22,26-hexazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8,11,21,23-heptaene-6,13,16-trione
CID 153086570
17-(oxane-4-carbonyl)-10-(oxan-4-yl)-3-thia-7,10,11,17,22,26-hexazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8,11,21,23-heptaene-6,13-dione
CID 153076252
tert-butyl 4-(6,13-dioxo-17,20-dioxa-3-thia-7,10,11,14,22,26-hexazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8,11,21,23-heptaen-10-yl)piperidine-1-carboxylate
CID 118641185
(9Z)-17-methyl-4,5,13,16,17,20,26-heptazatetracyclo[20.3.1.12,5.015,19]heptacosa-1(26),2(27),3,9,15,18,22,24-octaene-14,21-dione
CID 140797929

Frequently Asked Questions

What is the IUPAC name of 19-(aminomethylidene)-6-(oxan-4-yl)-13-oxo-13λ4-thia-3,6,7,10,17,24-hexazatricyclo[18.3.1.04,8]tetracosa-1(23),4,7,17,20(24),21-hexaene-2,9-dione?
The IUPAC name of 19-(aminomethylidene)-6-(oxan-4-yl)-13-oxo-13λ4-thia-3,6,7,10,17,24-hexazatricyclo[18.3.1.04,8]tetracosa-1(23),4,7,17,20(24),21-hexaene-2,9-dione (CID 163621946) is 19-(aminomethylidene)-6-(oxan-4-yl)-13-oxo-13λ4-thia-3,6,7,10,17,24-hexazatricyclo[18.3.1.04,8]tetracosa-1(23),4,7,17,20(24),21-hexaene-2,9-dione.
What is the SMILES notation for 19-(aminomethylidene)-6-(oxan-4-yl)-13-oxo-13λ4-thia-3,6,7,10,17,24-hexazatricyclo[18.3.1.04,8]tetracosa-1(23),4,7,17,20(24),21-hexaene-2,9-dione?
The canonical SMILES for 19-(aminomethylidene)-6-(oxan-4-yl)-13-oxo-13λ4-thia-3,6,7,10,17,24-hexazatricyclo[18.3.1.04,8]tetracosa-1(23),4,7,17,20(24),21-hexaene-2,9-dione is NC=C1/C=N/CCCS(=O)CCNC(=O)c2nn(C3CCOCC3)cc2NC(=O)c2cccc1n2.
What is the InChIKey of 19-(aminomethylidene)-6-(oxan-4-yl)-13-oxo-13λ4-thia-3,6,7,10,17,24-hexazatricyclo[18.3.1.04,8]tetracosa-1(23),4,7,17,20(24),21-hexaene-2,9-dione?
The InChIKey is GKYJXFXXVYSDGO-BZMPBLHCSA-N. The full InChI is InChI=1S/C23H29N7O4S/c24-13-16-14-25-7-2-11-35(33)12-8-26-23(32)21-20(15-30(29-21)17-5-9-34-10-6-17)28-22(31)19-4-1-3-18(16)27-19/h1,3-4,13-15,17H,2,5-12,24H2,(H,26,32)(H,28,31)/b16-13?,25-14+.
What are the key properties of 19-(aminomethylidene)-6-(oxan-4-yl)-13-oxo-13λ4-thia-3,6,7,10,17,24-hexazatricyclo[18.3.1.04,8]tetracosa-1(23),4,7,17,20(24),21-hexaene-2,9-dione?
19-(aminomethylidene)-6-(oxan-4-yl)-13-oxo-13λ4-thia-3,6,7,10,17,24-hexazatricyclo[18.3.1.04,8]tetracosa-1(23),4,7,17,20(24),21-hexaene-2,9-dione has a molecular weight of 499.60 g/mol, XLogP of 1.13, 1 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 19-(aminomethylidene)-6-(oxan-4-yl)-13-oxo-13λ4-thia-3,6,7,10,17,24-hexazatricyclo[18.3.1.04,8]tetracosa-1(23),4,7,17,20(24),21-hexaene-2,9-dione is sourced from PubChem (CID 163621946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).