20-isoquinolin-5-yl-16-thia-12-azahexacyclo[11.11.0.02,11.04,9.015,23.017,22]tetracosa-1(24),2,4,6,8,10,13,15(23),17(22),18,20-undecaene

C31H18N2S — CID 134224874

IUPAC20-isoquinolin-5-yl-16-thia-12-azahexacyclo[11.11.0.02,11.04,9.015,23.017,22]tetracosa-1(24),2,4,6,8,10,13,15(23),17(22),18,20-undecaene
SMILESc1ccc2cc3c(cc2c1)[nH]c1cc2sc4ccc(-c5cccc6cnccc56)cc4c2cc13
InChIInChI=1S/C31H18N2S/c1-2-5-19-14-28-24(12-18(19)4-1)25-15-27-26-13-20(8-9-30(26)34-31(27)16-29(25)33-28)22-7-3-6-21-17-32-11-10-23(21)22/h1-17,33H
InChIKeyNBYYYZSZCZGCIX-UHFFFAOYSA-N
MW450.57 g/mol
LogP9.06
Rot. Bonds1

About 20-isoquinolin-5-yl-16-thia-12-azahexacyclo[11.11.0.02,11.04,9.015,23.017,22]tetracosa-1(24),2,4,6,8,10,13,15(23),17(22),18,20-undecaene

20-isoquinolin-5-yl-16-thia-12-azahexacyclo[11.11.0.02,11.04,9.015,23.017,22]tetracosa-1(24),2,4,6,8,10,13,15(23),17(22),18,20-undecaene (PubChem CID 134224874) has the molecular formula C31H18N2S and a molecular weight of 450.57 g/mol. Its IUPAC name is 20-isoquinolin-5-yl-16-thia-12-azahexacyclo[11.11.0.02,11.04,9.015,23.017,22]tetracosa-1(24),2,4,6,8,10,13,15(23),17(22),18,20-undecaene.

Molecular Properties

Compound Name20-isoquinolin-5-yl-16-thia-12-azahexacyclo[11.11.0.02,11.04,9.015,23.017,22]tetracosa-1(24),2,4,6,8,10,13,15(23),17(22),18,20-undecaene
PubChem CID134224874
Molecular FormulaC31H18N2S
Molecular Weight450.57 g/mol
Exact Mass450.12
IUPAC Name20-isoquinolin-5-yl-16-thia-12-azahexacyclo[11.11.0.02,11.04,9.015,23.017,22]tetracosa-1(24),2,4,6,8,10,13,15(23),17(22),18,20-undecaene
SMILESc1ccc2cc3c(cc2c1)[nH]c1cc2sc4ccc(-c5cccc6cnccc56)cc4c2cc13
InChIInChI=1S/C31H18N2S/c1-2-5-19-14-28-24(12-18(19)4-1)25-15-27-26-13-20(8-9-30(26)34-31(27)16-29(25)33-28)22-7-3-6-21-17-32-11-10-23(21)22/h1-17,33H
InChIKeyNBYYYZSZCZGCIX-UHFFFAOYSA-N
XLogP9.06
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.57
LogP ≤ 59.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 20-isoquinolin-5-yl-16-thia-12-azahexacyclo[11.11.0.02,11.04,9.015,23.017,22]tetracosa-1(24),2,4,6,8,10,13,15(23),17(22),18,20-undecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 20-isoquinolin-5-yl-16-thia-12-azahexacyclo[11.11.0.02,11.04,9.015,23.017,22]tetracosa-1(24),2,4,6,8,10,13,15(23),17(22),18,20-undecaene?
The IUPAC name of 20-isoquinolin-5-yl-16-thia-12-azahexacyclo[11.11.0.02,11.04,9.015,23.017,22]tetracosa-1(24),2,4,6,8,10,13,15(23),17(22),18,20-undecaene (CID 134224874) is 20-isoquinolin-5-yl-16-thia-12-azahexacyclo[11.11.0.02,11.04,9.015,23.017,22]tetracosa-1(24),2,4,6,8,10,13,15(23),17(22),18,20-undecaene.
What is the SMILES notation for 20-isoquinolin-5-yl-16-thia-12-azahexacyclo[11.11.0.02,11.04,9.015,23.017,22]tetracosa-1(24),2,4,6,8,10,13,15(23),17(22),18,20-undecaene?
The canonical SMILES for 20-isoquinolin-5-yl-16-thia-12-azahexacyclo[11.11.0.02,11.04,9.015,23.017,22]tetracosa-1(24),2,4,6,8,10,13,15(23),17(22),18,20-undecaene is c1ccc2cc3c(cc2c1)[nH]c1cc2sc4ccc(-c5cccc6cnccc56)cc4c2cc13.
What is the InChIKey of 20-isoquinolin-5-yl-16-thia-12-azahexacyclo[11.11.0.02,11.04,9.015,23.017,22]tetracosa-1(24),2,4,6,8,10,13,15(23),17(22),18,20-undecaene?
The InChIKey is NBYYYZSZCZGCIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H18N2S/c1-2-5-19-14-28-24(12-18(19)4-1)25-15-27-26-13-20(8-9-30(26)34-31(27)16-29(25)33-28)22-7-3-6-21-17-32-11-10-23(21)22/h1-17,33H.
What are the key properties of 20-isoquinolin-5-yl-16-thia-12-azahexacyclo[11.11.0.02,11.04,9.015,23.017,22]tetracosa-1(24),2,4,6,8,10,13,15(23),17(22),18,20-undecaene?
20-isoquinolin-5-yl-16-thia-12-azahexacyclo[11.11.0.02,11.04,9.015,23.017,22]tetracosa-1(24),2,4,6,8,10,13,15(23),17(22),18,20-undecaene has a molecular weight of 450.57 g/mol, XLogP of 9.06, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 20-isoquinolin-5-yl-16-thia-12-azahexacyclo[11.11.0.02,11.04,9.015,23.017,22]tetracosa-1(24),2,4,6,8,10,13,15(23),17(22),18,20-undecaene is sourced from PubChem (CID 134224874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).