15-methyl-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-6,13,16-trione

C24H27N7O4S — CID 118641110

IUPAC15-methyl-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-6,13,16-trione
SMILESCC1NC(=O)c2nn(C3CCOCC3)cc2NC(=O)c2csc(n2)-c2ccnc(c2)CCCNC1=O
InChIInChI=1S/C24H27N7O4S/c1-14-21(32)26-7-2-3-16-11-15(4-8-25-16)24-29-19(13-36-24)22(33)28-18-12-31(17-5-9-35-10-6-17)30-20(18)23(34)27-14/h4,8,11-14,17H,2-3,5-7,9-10H2,1H3,(H,26,32)(H,27,34)(H,28,33)
InChIKeyMEQCLPNPZCMNTQ-UHFFFAOYSA-N
MW509.59 g/mol
LogP2.19
Rot. Bonds1

About 15-methyl-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-6,13,16-trione

15-methyl-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-6,13,16-trione (PubChem CID 118641110) has the molecular formula C24H27N7O4S and a molecular weight of 509.59 g/mol. Its IUPAC name is 15-methyl-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-6,13,16-trione.

Molecular Properties

Compound Name15-methyl-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-6,13,16-trione
PubChem CID118641110
Molecular FormulaC24H27N7O4S
Molecular Weight509.59 g/mol
Exact Mass509.18
IUPAC Name15-methyl-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-6,13,16-trione
SMILESCC1NC(=O)c2nn(C3CCOCC3)cc2NC(=O)c2csc(n2)-c2ccnc(c2)CCCNC1=O
InChIInChI=1S/C24H27N7O4S/c1-14-21(32)26-7-2-3-16-11-15(4-8-25-16)24-29-19(13-36-24)22(33)28-18-12-31(17-5-9-35-10-6-17)30-20(18)23(34)27-14/h4,8,11-14,17H,2-3,5-7,9-10H2,1H3,(H,26,32)(H,27,34)(H,28,33)
InChIKeyMEQCLPNPZCMNTQ-UHFFFAOYSA-N
XLogP2.19
TPSA140.13 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds1
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.59
LogP ≤ 52.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 15-methyl-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-6,13,16-trione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 15-methyl-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-6,13,16-trione?
The IUPAC name of 15-methyl-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-6,13,16-trione (CID 118641110) is 15-methyl-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-6,13,16-trione.
What is the SMILES notation for 15-methyl-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-6,13,16-trione?
The canonical SMILES for 15-methyl-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-6,13,16-trione is CC1NC(=O)c2nn(C3CCOCC3)cc2NC(=O)c2csc(n2)-c2ccnc(c2)CCCNC1=O.
What is the InChIKey of 15-methyl-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-6,13,16-trione?
The InChIKey is MEQCLPNPZCMNTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N7O4S/c1-14-21(32)26-7-2-3-16-11-15(4-8-25-16)24-29-19(13-36-24)22(33)28-18-12-31(17-5-9-35-10-6-17)30-20(18)23(34)27-14/h4,8,11-14,17H,2-3,5-7,9-10H2,1H3,(H,26,32)(H,27,34)(H,28,33).
What are the key properties of 15-methyl-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-6,13,16-trione?
15-methyl-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-6,13,16-trione has a molecular weight of 509.59 g/mol, XLogP of 2.19, 1 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 15-methyl-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-6,13,16-trione is sourced from PubChem (CID 118641110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).