2-[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]pyrazine

C33H23N3S2 — CID 118861162

IUPAC2-[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]pyrazine
SMILESC1=CCNC(c2ccc3c(c2)Sc2ccccc2-c2ccccc2Sc2cc(-c4cnccn4)ccc2-3)=C1
InChIInChI=1S/C33H23N3S2/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/h1-15,17-21,35H,16H2
InChIKeyOCVDGMKWQXFDAL-UHFFFAOYSA-N
MW525.70 g/mol
LogP8.59
Rot. Bonds2

About 2-[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]pyrazine

2-[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]pyrazine (PubChem CID 118861162) has the molecular formula C33H23N3S2 and a molecular weight of 525.70 g/mol. Its IUPAC name is 2-[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]pyrazine.

Molecular Properties

Compound Name2-[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]pyrazine
PubChem CID118861162
Molecular FormulaC33H23N3S2
Molecular Weight525.70 g/mol
Exact Mass525.13
IUPAC Name2-[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]pyrazine
SMILESC1=CCNC(c2ccc3c(c2)Sc2ccccc2-c2ccccc2Sc2cc(-c4cnccn4)ccc2-3)=C1
InChIInChI=1S/C33H23N3S2/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/h1-15,17-21,35H,16H2
InChIKeyOCVDGMKWQXFDAL-UHFFFAOYSA-N
XLogP8.59
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.70
LogP ≤ 58.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[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]pyrazine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[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]pyrazine?
The IUPAC name of 2-[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]pyrazine (CID 118861162) is 2-[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]pyrazine.
What is the SMILES notation for 2-[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]pyrazine?
The canonical SMILES for 2-[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]pyrazine is C1=CCNC(c2ccc3c(c2)Sc2ccccc2-c2ccccc2Sc2cc(-c4cnccn4)ccc2-3)=C1.
What is the InChIKey of 2-[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]pyrazine?
The InChIKey is OCVDGMKWQXFDAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H23N3S2/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/h1-15,17-21,35H,16H2.
What are the key properties of 2-[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]pyrazine?
2-[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]pyrazine has a molecular weight of 525.70 g/mol, XLogP of 8.59, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[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]pyrazine is sourced from PubChem (CID 118861162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).