18-pyridin-3-yl-21-oxa-9-thia-18-azaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1(20),2(10),3,5,7,11(19),12,14,16,22,24,26-dodecaene

C29H16N2OS — CID 118634913

About 18-pyridin-3-yl-21-oxa-9-thia-18-azaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1(20),2(10),3,5,7,11(19),12,14,16,22,24,26-dodecaene

18-pyridin-3-yl-21-oxa-9-thia-18-azaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1(20),2(10),3,5,7,11(19),12,14,16,22,24,26-dodecaene (PubChem CID 118634913) has the molecular formula C29H16N2OS and a molecular weight of 440.53 g/mol. Its IUPAC name is 18-pyridin-3-yl-21-oxa-9-thia-18-azaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1(20),2(10),3,5,7,11(19),12,14,16,22,24,26-dodecaene.

Molecular Properties

• Compound Name: 18-pyridin-3-yl-21-oxa-9-thia-18-azaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1(20),2(10),3,5,7,11(19),12,14,16,22,24,26-dodecaene
• PubChem CID: 118634913
• Molecular Formula: C29H16N2OS
• Molecular Weight: 440.53 g/mol
• Exact Mass: 440.10
• IUPAC Name: 18-pyridin-3-yl-21-oxa-9-thia-18-azaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1(20),2(10),3,5,7,11(19),12,14,16,22,24,26-dodecaene
• SMILES: c1cncc(-n2c3ccccc3c3c4sc5ccccc5c4c4c5ccccc5oc4c32)c1
• InChI: InChI=1S/C29H16N2OS/c1-4-12-21-18(9-1)26-27(31(21)17-8-7-15-30-16-17)28-24(19-10-2-5-13-22(19)32-28)25-20-11-3-6-14-23(20)33-29(25)26/h1-16H
• InChIKey: DSGVIIDSBVZOHF-UHFFFAOYSA-N
• XLogP: 8.45
• TPSA: 30.96 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 1
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	440.53
LogP ≤ 5	8.45
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 18-pyridin-3-yl-21-oxa-9-thia-18-azaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1(20),2(10),3,5,7,11(19),12,14,16,22,24,26-dodecaene?

The IUPAC name of 18-pyridin-3-yl-21-oxa-9-thia-18-azaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1(20),2(10),3,5,7,11(19),12,14,16,22,24,26-dodecaene (CID 118634913) is 18-pyridin-3-yl-21-oxa-9-thia-18-azaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1(20),2(10),3,5,7,11(19),12,14,16,22,24,26-dodecaene.

What is the SMILES notation for 18-pyridin-3-yl-21-oxa-9-thia-18-azaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1(20),2(10),3,5,7,11(19),12,14,16,22,24,26-dodecaene?

The canonical SMILES for 18-pyridin-3-yl-21-oxa-9-thia-18-azaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1(20),2(10),3,5,7,11(19),12,14,16,22,24,26-dodecaene is c1cncc(-n2c3ccccc3c3c4sc5ccccc5c4c4c5ccccc5oc4c32)c1.

What is the InChIKey of 18-pyridin-3-yl-21-oxa-9-thia-18-azaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1(20),2(10),3,5,7,11(19),12,14,16,22,24,26-dodecaene?

The InChIKey is DSGVIIDSBVZOHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H16N2OS/c1-4-12-21-18(9-1)26-27(31(21)17-8-7-15-30-16-17)28-24(19-10-2-5-13-22(19)32-28)25-20-11-3-6-14-23(20)33-29(25)26/h1-16H.

What are the key properties of 18-pyridin-3-yl-21-oxa-9-thia-18-azaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1(20),2(10),3,5,7,11(19),12,14,16,22,24,26-dodecaene?

18-pyridin-3-yl-21-oxa-9-thia-18-azaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1(20),2(10),3,5,7,11(19),12,14,16,22,24,26-dodecaene has a molecular weight of 440.53 g/mol, XLogP of 8.45, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 18-pyridin-3-yl-21-oxa-9-thia-18-azaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1(20),2(10),3,5,7,11(19),12,14,16,22,24,26-dodecaene is sourced from PubChem (CID 118634913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).