3-[24-(1,2-dihydropyridin-6-yl)-8,21-dithiapentacyclo[20.4.0.02,7.09,14.015,20]hexacosa-1(22),2(7),3,5,9,11,13,15,17,19,23,25-dodecaen-5-yl]-1,2-dihydropyrazine

C33H25N3S2 — CID 118860820

About 3-[24-(1,2-dihydropyridin-6-yl)-8,21-dithiapentacyclo[20.4.0.02,7.09,14.015,20]hexacosa-1(22),2(7),3,5,9,11,13,15,17,19,23,25-dodecaen-5-yl]-1,2-dihydropyrazine

3-[24-(1,2-dihydropyridin-6-yl)-8,21-dithiapentacyclo[20.4.0.02,7.09,14.015,20]hexacosa-1(22),2(7),3,5,9,11,13,15,17,19,23,25-dodecaen-5-yl]-1,2-dihydropyrazine (PubChem CID 118860820) has the molecular formula C33H25N3S2 and a molecular weight of 527.72 g/mol. Its IUPAC name is 3-[24-(1,2-dihydropyridin-6-yl)-8,21-dithiapentacyclo[20.4.0.02,7.09,14.015,20]hexacosa-1(22),2(7),3,5,9,11,13,15,17,19,23,25-dodecaen-5-yl]-1,2-dihydropyrazine.

Molecular Properties

• Compound Name: 3-[24-(1,2-dihydropyridin-6-yl)-8,21-dithiapentacyclo[20.4.0.02,7.09,14.015,20]hexacosa-1(22),2(7),3,5,9,11,13,15,17,19,23,25-dodecaen-5-yl]-1,2-dihydropyrazine
• PubChem CID: 118860820
• Molecular Formula: C33H25N3S2
• Molecular Weight: 527.72 g/mol
• Exact Mass: 527.15
• IUPAC Name: 3-[24-(1,2-dihydropyridin-6-yl)-8,21-dithiapentacyclo[20.4.0.02,7.09,14.015,20]hexacosa-1(22),2(7),3,5,9,11,13,15,17,19,23,25-dodecaen-5-yl]-1,2-dihydropyrazine
• SMILES: C1=CCNC(c2ccc3c(c2)Sc2ccccc2-c2ccccc2Sc2cc(C4=NC=CNC4)ccc2-3)=C1
• InChI: InChI=1S/C33H25N3S2/c1-3-10-30-24(7-1)25-8-2-4-11-31(25)38-33-20-23(29-21-34-17-18-36-29)13-15-27(33)26-14-12-22(19-32(26)37-30)28-9-5-6-16-35-28/h1-15,17-20,34-35H,16,21H2
• InChIKey: RAZWPIUQSCHQHR-UHFFFAOYSA-N
• XLogP: 8.00
• TPSA: 36.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	527.72
LogP ≤ 5	8.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-[24-(1,2-dihydropyridin-6-yl)-8,21-dithiapentacyclo[20.4.0.02,7.09,14.015,20]hexacosa-1(22),2(7),3,5,9,11,13,15,17,19,23,25-dodecaen-5-yl]-1,2-dihydropyrazine?

The IUPAC name of 3-[24-(1,2-dihydropyridin-6-yl)-8,21-dithiapentacyclo[20.4.0.02,7.09,14.015,20]hexacosa-1(22),2(7),3,5,9,11,13,15,17,19,23,25-dodecaen-5-yl]-1,2-dihydropyrazine (CID 118860820) is 3-[24-(1,2-dihydropyridin-6-yl)-8,21-dithiapentacyclo[20.4.0.02,7.09,14.015,20]hexacosa-1(22),2(7),3,5,9,11,13,15,17,19,23,25-dodecaen-5-yl]-1,2-dihydropyrazine.

What is the SMILES notation for 3-[24-(1,2-dihydropyridin-6-yl)-8,21-dithiapentacyclo[20.4.0.02,7.09,14.015,20]hexacosa-1(22),2(7),3,5,9,11,13,15,17,19,23,25-dodecaen-5-yl]-1,2-dihydropyrazine?

The canonical SMILES for 3-[24-(1,2-dihydropyridin-6-yl)-8,21-dithiapentacyclo[20.4.0.02,7.09,14.015,20]hexacosa-1(22),2(7),3,5,9,11,13,15,17,19,23,25-dodecaen-5-yl]-1,2-dihydropyrazine is C1=CCNC(c2ccc3c(c2)Sc2ccccc2-c2ccccc2Sc2cc(C4=NC=CNC4)ccc2-3)=C1.

What is the InChIKey of 3-[24-(1,2-dihydropyridin-6-yl)-8,21-dithiapentacyclo[20.4.0.02,7.09,14.015,20]hexacosa-1(22),2(7),3,5,9,11,13,15,17,19,23,25-dodecaen-5-yl]-1,2-dihydropyrazine?

The InChIKey is RAZWPIUQSCHQHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H25N3S2/c1-3-10-30-24(7-1)25-8-2-4-11-31(25)38-33-20-23(29-21-34-17-18-36-29)13-15-27(33)26-14-12-22(19-32(26)37-30)28-9-5-6-16-35-28/h1-15,17-20,34-35H,16,21H2.

What are the key properties of 3-[24-(1,2-dihydropyridin-6-yl)-8,21-dithiapentacyclo[20.4.0.02,7.09,14.015,20]hexacosa-1(22),2(7),3,5,9,11,13,15,17,19,23,25-dodecaen-5-yl]-1,2-dihydropyrazine?

3-[24-(1,2-dihydropyridin-6-yl)-8,21-dithiapentacyclo[20.4.0.02,7.09,14.015,20]hexacosa-1(22),2(7),3,5,9,11,13,15,17,19,23,25-dodecaen-5-yl]-1,2-dihydropyrazine has a molecular weight of 527.72 g/mol, XLogP of 8.00, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[24-(1,2-dihydropyridin-6-yl)-8,21-dithiapentacyclo[20.4.0.02,7.09,14.015,20]hexacosa-1(22),2(7),3,5,9,11,13,15,17,19,23,25-dodecaen-5-yl]-1,2-dihydropyrazine is sourced from PubChem (CID 118860820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).