(1R,9R)-4,12-dimethyl-17-(2-phenylethyl)-8,16-dithia-17-azatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaene

C24H23NS2 — CID 100959775

IUPAC(1R,9R)-4,12-dimethyl-17-(2-phenylethyl)-8,16-dithia-17-azatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaene
SMILESCc1ccc2c(c1)[C@H]1Sc3ccc(C)cc3[C@@H](S2)N1CCc1ccccc1
InChIInChI=1S/C24H23NS2/c1-16-8-10-21-19(14-16)23-25(13-12-18-6-4-3-5-7-18)24(26-21)20-15-17(2)9-11-22(20)27-23/h3-11,14-15,23-24H,12-13H2,1-2H3/t23-,24-/m1/s1
InChIKeyZPCKFZQYMWAAHB-DNQXCXABSA-N
MW389.59 g/mol
LogP6.76
Rot. Bonds3

About (1R,9R)-4,12-dimethyl-17-(2-phenylethyl)-8,16-dithia-17-azatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaene

(1R,9R)-4,12-dimethyl-17-(2-phenylethyl)-8,16-dithia-17-azatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaene (PubChem CID 100959775) has the molecular formula C24H23NS2 and a molecular weight of 389.59 g/mol. Its IUPAC name is (1R,9R)-4,12-dimethyl-17-(2-phenylethyl)-8,16-dithia-17-azatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaene.

Molecular Properties

Compound Name(1R,9R)-4,12-dimethyl-17-(2-phenylethyl)-8,16-dithia-17-azatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaene
PubChem CID100959775
Molecular FormulaC24H23NS2
Molecular Weight389.59 g/mol
Exact Mass389.13
IUPAC Name(1R,9R)-4,12-dimethyl-17-(2-phenylethyl)-8,16-dithia-17-azatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaene
SMILESCc1ccc2c(c1)[C@H]1Sc3ccc(C)cc3[C@@H](S2)N1CCc1ccccc1
InChIInChI=1S/C24H23NS2/c1-16-8-10-21-19(14-16)23-25(13-12-18-6-4-3-5-7-18)24(26-21)20-15-17(2)9-11-22(20)27-23/h3-11,14-15,23-24H,12-13H2,1-2H3/t23-,24-/m1/s1
InChIKeyZPCKFZQYMWAAHB-DNQXCXABSA-N
XLogP6.76
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.59
LogP ≤ 56.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (1R,9R)-4,12-dimethyl-17-(2-phenylethyl)-8,16-dithia-17-azatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,9R)-4,12-dimethyl-17-(2-phenylethyl)-8,16-dithia-17-azatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaene?
The IUPAC name of (1R,9R)-4,12-dimethyl-17-(2-phenylethyl)-8,16-dithia-17-azatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaene (CID 100959775) is (1R,9R)-4,12-dimethyl-17-(2-phenylethyl)-8,16-dithia-17-azatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaene.
What is the SMILES notation for (1R,9R)-4,12-dimethyl-17-(2-phenylethyl)-8,16-dithia-17-azatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaene?
The canonical SMILES for (1R,9R)-4,12-dimethyl-17-(2-phenylethyl)-8,16-dithia-17-azatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaene is Cc1ccc2c(c1)[C@H]1Sc3ccc(C)cc3[C@@H](S2)N1CCc1ccccc1.
What is the InChIKey of (1R,9R)-4,12-dimethyl-17-(2-phenylethyl)-8,16-dithia-17-azatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaene?
The InChIKey is ZPCKFZQYMWAAHB-DNQXCXABSA-N. The full InChI is InChI=1S/C24H23NS2/c1-16-8-10-21-19(14-16)23-25(13-12-18-6-4-3-5-7-18)24(26-21)20-15-17(2)9-11-22(20)27-23/h3-11,14-15,23-24H,12-13H2,1-2H3/t23-,24-/m1/s1.
What are the key properties of (1R,9R)-4,12-dimethyl-17-(2-phenylethyl)-8,16-dithia-17-azatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaene?
(1R,9R)-4,12-dimethyl-17-(2-phenylethyl)-8,16-dithia-17-azatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaene has a molecular weight of 389.59 g/mol, XLogP of 6.76, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,9R)-4,12-dimethyl-17-(2-phenylethyl)-8,16-dithia-17-azatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaene is sourced from PubChem (CID 100959775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).