15-(15,15-dimethyl-10-thia-19-azaheptacyclo[14.11.0.02,14.03,11.04,9.018,26.020,25]heptacosa-1(16),2(14),3(11),4,6,8,12,17,20,22,24,26-dodecaen-19-yl)-8-oxa-14,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene

C41H25N3OS — CID 129297306

IUPAC15-(15,15-dimethyl-10-thia-19-azaheptacyclo[14.11.0.02,14.03,11.04,9.018,26.020,25]heptacosa-1(16),2(14),3(11),4,6,8,12,17,20,22,24,26-dodecaen-19-yl)-8-oxa-14,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene
SMILESCC1(C)c2cc3c(cc2-c2c1ccc1sc4ccccc4c21)c1ccccc1n3-c1nc2c3c(cccc3n1)Oc1ccccc1-2
InChIInChI=1S/C41H25N3OS/c1-41(2)27-18-19-35-37(24-12-5-8-17-34(24)46-35)36(27)26-20-25-22-10-3-6-14-30(22)44(31(25)21-28(26)41)40-42-29-13-9-16-33-38(29)39(43-40)23-11-4-7-15-32(23)45-33/h3-21H,1-2H3
InChIKeyGTDWLHRYDYDWNS-UHFFFAOYSA-N
MW607.74 g/mol
LogP11.17
Rot. Bonds1

About 15-(15,15-dimethyl-10-thia-19-azaheptacyclo[14.11.0.02,14.03,11.04,9.018,26.020,25]heptacosa-1(16),2(14),3(11),4,6,8,12,17,20,22,24,26-dodecaen-19-yl)-8-oxa-14,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene

15-(15,15-dimethyl-10-thia-19-azaheptacyclo[14.11.0.02,14.03,11.04,9.018,26.020,25]heptacosa-1(16),2(14),3(11),4,6,8,12,17,20,22,24,26-dodecaen-19-yl)-8-oxa-14,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene (PubChem CID 129297306) has the molecular formula C41H25N3OS and a molecular weight of 607.74 g/mol. Its IUPAC name is 15-(15,15-dimethyl-10-thia-19-azaheptacyclo[14.11.0.02,14.03,11.04,9.018,26.020,25]heptacosa-1(16),2(14),3(11),4,6,8,12,17,20,22,24,26-dodecaen-19-yl)-8-oxa-14,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene.

Molecular Properties

Compound Name15-(15,15-dimethyl-10-thia-19-azaheptacyclo[14.11.0.02,14.03,11.04,9.018,26.020,25]heptacosa-1(16),2(14),3(11),4,6,8,12,17,20,22,24,26-dodecaen-19-yl)-8-oxa-14,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene
PubChem CID129297306
Molecular FormulaC41H25N3OS
Molecular Weight607.74 g/mol
Exact Mass607.17
IUPAC Name15-(15,15-dimethyl-10-thia-19-azaheptacyclo[14.11.0.02,14.03,11.04,9.018,26.020,25]heptacosa-1(16),2(14),3(11),4,6,8,12,17,20,22,24,26-dodecaen-19-yl)-8-oxa-14,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene
SMILESCC1(C)c2cc3c(cc2-c2c1ccc1sc4ccccc4c21)c1ccccc1n3-c1nc2c3c(cccc3n1)Oc1ccccc1-2
InChIInChI=1S/C41H25N3OS/c1-41(2)27-18-19-35-37(24-12-5-8-17-34(24)46-35)36(27)26-20-25-22-10-3-6-14-30(22)44(31(25)21-28(26)41)40-42-29-13-9-16-33-38(29)39(43-40)23-11-4-7-15-32(23)45-33/h3-21H,1-2H3
InChIKeyGTDWLHRYDYDWNS-UHFFFAOYSA-N
XLogP11.17
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.74
LogP ≤ 511.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 15-(15,15-dimethyl-10-thia-19-azaheptacyclo[14.11.0.02,14.03,11.04,9.018,26.020,25]heptacosa-1(16),2(14),3(11),4,6,8,12,17,20,22,24,26-dodecaen-19-yl)-8-oxa-14,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 15-(15,15-dimethyl-10-thia-19-azaheptacyclo[14.11.0.02,14.03,11.04,9.018,26.020,25]heptacosa-1(16),2(14),3(11),4,6,8,12,17,20,22,24,26-dodecaen-19-yl)-8-oxa-14,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene?
The IUPAC name of 15-(15,15-dimethyl-10-thia-19-azaheptacyclo[14.11.0.02,14.03,11.04,9.018,26.020,25]heptacosa-1(16),2(14),3(11),4,6,8,12,17,20,22,24,26-dodecaen-19-yl)-8-oxa-14,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene (CID 129297306) is 15-(15,15-dimethyl-10-thia-19-azaheptacyclo[14.11.0.02,14.03,11.04,9.018,26.020,25]heptacosa-1(16),2(14),3(11),4,6,8,12,17,20,22,24,26-dodecaen-19-yl)-8-oxa-14,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene.
What is the SMILES notation for 15-(15,15-dimethyl-10-thia-19-azaheptacyclo[14.11.0.02,14.03,11.04,9.018,26.020,25]heptacosa-1(16),2(14),3(11),4,6,8,12,17,20,22,24,26-dodecaen-19-yl)-8-oxa-14,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene?
The canonical SMILES for 15-(15,15-dimethyl-10-thia-19-azaheptacyclo[14.11.0.02,14.03,11.04,9.018,26.020,25]heptacosa-1(16),2(14),3(11),4,6,8,12,17,20,22,24,26-dodecaen-19-yl)-8-oxa-14,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene is CC1(C)c2cc3c(cc2-c2c1ccc1sc4ccccc4c21)c1ccccc1n3-c1nc2c3c(cccc3n1)Oc1ccccc1-2.
What is the InChIKey of 15-(15,15-dimethyl-10-thia-19-azaheptacyclo[14.11.0.02,14.03,11.04,9.018,26.020,25]heptacosa-1(16),2(14),3(11),4,6,8,12,17,20,22,24,26-dodecaen-19-yl)-8-oxa-14,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene?
The InChIKey is GTDWLHRYDYDWNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H25N3OS/c1-41(2)27-18-19-35-37(24-12-5-8-17-34(24)46-35)36(27)26-20-25-22-10-3-6-14-30(22)44(31(25)21-28(26)41)40-42-29-13-9-16-33-38(29)39(43-40)23-11-4-7-15-32(23)45-33/h3-21H,1-2H3.
What are the key properties of 15-(15,15-dimethyl-10-thia-19-azaheptacyclo[14.11.0.02,14.03,11.04,9.018,26.020,25]heptacosa-1(16),2(14),3(11),4,6,8,12,17,20,22,24,26-dodecaen-19-yl)-8-oxa-14,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene?
15-(15,15-dimethyl-10-thia-19-azaheptacyclo[14.11.0.02,14.03,11.04,9.018,26.020,25]heptacosa-1(16),2(14),3(11),4,6,8,12,17,20,22,24,26-dodecaen-19-yl)-8-oxa-14,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene has a molecular weight of 607.74 g/mol, XLogP of 11.17, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 15-(15,15-dimethyl-10-thia-19-azaheptacyclo[14.11.0.02,14.03,11.04,9.018,26.020,25]heptacosa-1(16),2(14),3(11),4,6,8,12,17,20,22,24,26-dodecaen-19-yl)-8-oxa-14,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene is sourced from PubChem (CID 129297306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).