18-(1,2-dihydropyridin-3-yl)-14,14-dimethyl-19-pyridin-3-yl-17-thia-3,6-diazapentacyclo[13.7.0.02,7.08,13.016,20]docosa-1(15),2,4,6,8,10,12,16(20),18,21-decaene

C31H24N4S — CID 129305824

About 18-(1,2-dihydropyridin-3-yl)-14,14-dimethyl-19-pyridin-3-yl-17-thia-3,6-diazapentacyclo[13.7.0.02,7.08,13.016,20]docosa-1(15),2,4,6,8,10,12,16(20),18,21-decaene

18-(1,2-dihydropyridin-3-yl)-14,14-dimethyl-19-pyridin-3-yl-17-thia-3,6-diazapentacyclo[13.7.0.02,7.08,13.016,20]docosa-1(15),2,4,6,8,10,12,16(20),18,21-decaene (PubChem CID 129305824) has the molecular formula C31H24N4S and a molecular weight of 484.63 g/mol. Its IUPAC name is 18-(1,2-dihydropyridin-3-yl)-14,14-dimethyl-19-pyridin-3-yl-17-thia-3,6-diazapentacyclo[13.7.0.02,7.08,13.016,20]docosa-1(15),2,4,6,8,10,12,16(20),18,21-decaene.

Molecular Properties

• Compound Name: 18-(1,2-dihydropyridin-3-yl)-14,14-dimethyl-19-pyridin-3-yl-17-thia-3,6-diazapentacyclo[13.7.0.02,7.08,13.016,20]docosa-1(15),2,4,6,8,10,12,16(20),18,21-decaene
• PubChem CID: 129305824
• Molecular Formula: C31H24N4S
• Molecular Weight: 484.63 g/mol
• Exact Mass: 484.17
• IUPAC Name: 18-(1,2-dihydropyridin-3-yl)-14,14-dimethyl-19-pyridin-3-yl-17-thia-3,6-diazapentacyclo[13.7.0.02,7.08,13.016,20]docosa-1(15),2,4,6,8,10,12,16(20),18,21-decaene
• SMILES: CC1(C)c2ccccc2-c2nccnc2-c2ccc3c(-c4cccnc4)c(C4=CC=CNC4)sc3c21
• InChI: InChI=1S/C31H24N4S/c1-31(2)24-10-4-3-9-21(24)27-28(35-16-15-34-27)23-12-11-22-25(19-7-5-13-32-17-19)29(36-30(22)26(23)31)20-8-6-14-33-18-20/h3-17,33H,18H2,1-2H3
• InChIKey: NPZYIYFPHIZWEK-UHFFFAOYSA-N
• XLogP: 7.23
• TPSA: 50.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	484.63
LogP ≤ 5	7.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 18-(1,2-dihydropyridin-3-yl)-14,14-dimethyl-19-pyridin-3-yl-17-thia-3,6-diazapentacyclo[13.7.0.02,7.08,13.016,20]docosa-1(15),2,4,6,8,10,12,16(20),18,21-decaene?

The IUPAC name of 18-(1,2-dihydropyridin-3-yl)-14,14-dimethyl-19-pyridin-3-yl-17-thia-3,6-diazapentacyclo[13.7.0.02,7.08,13.016,20]docosa-1(15),2,4,6,8,10,12,16(20),18,21-decaene (CID 129305824) is 18-(1,2-dihydropyridin-3-yl)-14,14-dimethyl-19-pyridin-3-yl-17-thia-3,6-diazapentacyclo[13.7.0.02,7.08,13.016,20]docosa-1(15),2,4,6,8,10,12,16(20),18,21-decaene.

What is the SMILES notation for 18-(1,2-dihydropyridin-3-yl)-14,14-dimethyl-19-pyridin-3-yl-17-thia-3,6-diazapentacyclo[13.7.0.02,7.08,13.016,20]docosa-1(15),2,4,6,8,10,12,16(20),18,21-decaene?

The canonical SMILES for 18-(1,2-dihydropyridin-3-yl)-14,14-dimethyl-19-pyridin-3-yl-17-thia-3,6-diazapentacyclo[13.7.0.02,7.08,13.016,20]docosa-1(15),2,4,6,8,10,12,16(20),18,21-decaene is CC1(C)c2ccccc2-c2nccnc2-c2ccc3c(-c4cccnc4)c(C4=CC=CNC4)sc3c21.

What is the InChIKey of 18-(1,2-dihydropyridin-3-yl)-14,14-dimethyl-19-pyridin-3-yl-17-thia-3,6-diazapentacyclo[13.7.0.02,7.08,13.016,20]docosa-1(15),2,4,6,8,10,12,16(20),18,21-decaene?

The InChIKey is NPZYIYFPHIZWEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H24N4S/c1-31(2)24-10-4-3-9-21(24)27-28(35-16-15-34-27)23-12-11-22-25(19-7-5-13-32-17-19)29(36-30(22)26(23)31)20-8-6-14-33-18-20/h3-17,33H,18H2,1-2H3.

What are the key properties of 18-(1,2-dihydropyridin-3-yl)-14,14-dimethyl-19-pyridin-3-yl-17-thia-3,6-diazapentacyclo[13.7.0.02,7.08,13.016,20]docosa-1(15),2,4,6,8,10,12,16(20),18,21-decaene?

18-(1,2-dihydropyridin-3-yl)-14,14-dimethyl-19-pyridin-3-yl-17-thia-3,6-diazapentacyclo[13.7.0.02,7.08,13.016,20]docosa-1(15),2,4,6,8,10,12,16(20),18,21-decaene has a molecular weight of 484.63 g/mol, XLogP of 7.23, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 18-(1,2-dihydropyridin-3-yl)-14,14-dimethyl-19-pyridin-3-yl-17-thia-3,6-diazapentacyclo[13.7.0.02,7.08,13.016,20]docosa-1(15),2,4,6,8,10,12,16(20),18,21-decaene is sourced from PubChem (CID 129305824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).