15,15-dimethyl-19-(8-thia-14,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-15-yl)-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-dodecaene

C41H25N3S2 — CID 129297417

IUPAC15,15-dimethyl-19-(8-thia-14,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-15-yl)-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-dodecaene
SMILESCC1(C)c2cc3c(cc2-c2c1ccc1sc4ccccc4c21)c1ccccc1n3-c1nc2c3c(cccc3n1)Sc1ccccc1-2
InChIInChI=1S/C41H25N3S2/c1-41(2)27-18-19-35-37(23-11-4-7-15-32(23)45-35)36(27)26-20-25-22-10-3-6-14-30(22)44(31(25)21-28(26)41)40-42-29-13-9-17-34-38(29)39(43-40)24-12-5-8-16-33(24)46-34/h3-21H,1-2H3
InChIKeyJMSXUCJQSJLHNW-UHFFFAOYSA-N
MW623.81 g/mol
LogP11.53
Rot. Bonds1

About 15,15-dimethyl-19-(8-thia-14,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-15-yl)-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-dodecaene

15,15-dimethyl-19-(8-thia-14,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-15-yl)-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-dodecaene (PubChem CID 129297417) has the molecular formula C41H25N3S2 and a molecular weight of 623.81 g/mol. Its IUPAC name is 15,15-dimethyl-19-(8-thia-14,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-15-yl)-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-dodecaene.

Molecular Properties

Compound Name15,15-dimethyl-19-(8-thia-14,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-15-yl)-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-dodecaene
PubChem CID129297417
Molecular FormulaC41H25N3S2
Molecular Weight623.81 g/mol
Exact Mass623.15
IUPAC Name15,15-dimethyl-19-(8-thia-14,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-15-yl)-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-dodecaene
SMILESCC1(C)c2cc3c(cc2-c2c1ccc1sc4ccccc4c21)c1ccccc1n3-c1nc2c3c(cccc3n1)Sc1ccccc1-2
InChIInChI=1S/C41H25N3S2/c1-41(2)27-18-19-35-37(23-11-4-7-15-32(23)45-35)36(27)26-20-25-22-10-3-6-14-30(22)44(31(25)21-28(26)41)40-42-29-13-9-17-34-38(29)39(43-40)24-12-5-8-16-33(24)46-34/h3-21H,1-2H3
InChIKeyJMSXUCJQSJLHNW-UHFFFAOYSA-N
XLogP11.53
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500623.81
LogP ≤ 511.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 15,15-dimethyl-19-(8-thia-14,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-15-yl)-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-dodecaene with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 15,15-dimethyl-19-(8-thia-14,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-15-yl)-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-dodecaene?
The IUPAC name of 15,15-dimethyl-19-(8-thia-14,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-15-yl)-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-dodecaene (CID 129297417) is 15,15-dimethyl-19-(8-thia-14,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-15-yl)-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-dodecaene.
What is the SMILES notation for 15,15-dimethyl-19-(8-thia-14,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-15-yl)-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-dodecaene?
The canonical SMILES for 15,15-dimethyl-19-(8-thia-14,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-15-yl)-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-dodecaene is CC1(C)c2cc3c(cc2-c2c1ccc1sc4ccccc4c21)c1ccccc1n3-c1nc2c3c(cccc3n1)Sc1ccccc1-2.
What is the InChIKey of 15,15-dimethyl-19-(8-thia-14,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-15-yl)-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-dodecaene?
The InChIKey is JMSXUCJQSJLHNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H25N3S2/c1-41(2)27-18-19-35-37(23-11-4-7-15-32(23)45-35)36(27)26-20-25-22-10-3-6-14-30(22)44(31(25)21-28(26)41)40-42-29-13-9-17-34-38(29)39(43-40)24-12-5-8-16-33(24)46-34/h3-21H,1-2H3.
What are the key properties of 15,15-dimethyl-19-(8-thia-14,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-15-yl)-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-dodecaene?
15,15-dimethyl-19-(8-thia-14,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-15-yl)-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-dodecaene has a molecular weight of 623.81 g/mol, XLogP of 11.53, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 15,15-dimethyl-19-(8-thia-14,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-15-yl)-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-dodecaene is sourced from PubChem (CID 129297417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).