9-[24-(2-pyridin-3-yl-4-pyridinyl)-8,21-dioxapentacyclo[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-dihydropyrido[3,4-b]indole

C45H30N4O2 — CID 118860733

About 9-[24-(2-pyridin-3-yl-4-pyridinyl)-8,21-dioxapentacyclo[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-dihydropyrido[3,4-b]indole

9-[24-(2-pyridin-3-yl-4-pyridinyl)-8,21-dioxapentacyclo[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-dihydropyrido[3,4-b]indole (PubChem CID 118860733) has the molecular formula C45H30N4O2 and a molecular weight of 658.76 g/mol. Its IUPAC name is 9-[24-(2-pyridin-3-yl-4-pyridinyl)-8,21-dioxapentacyclo[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-dihydropyrido[3,4-b]indole.

Molecular Properties

• Compound Name: 9-[24-(2-pyridin-3-yl-4-pyridinyl)-8,21-dioxapentacyclo[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-dihydropyrido[3,4-b]indole
• PubChem CID: 118860733
• Molecular Formula: C45H30N4O2
• Molecular Weight: 658.76 g/mol
• Exact Mass: 658.24
• IUPAC Name: 9-[24-(2-pyridin-3-yl-4-pyridinyl)-8,21-dioxapentacyclo[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-dihydropyrido[3,4-b]indole
• SMILES: C1=Cc2c(n(-c3ccc4c(c3)Oc3ccccc3-c3ccccc3Oc3cc(-c5ccnc(-c6cccnc6)c5)ccc3-4)c3ccccc23)CN1
• InChI: InChI=1S/C45H30N4O2/c1-4-12-40-33(9-1)34-20-22-47-28-41(34)49(40)32-16-18-38-37-17-15-29(30-19-23-48-39(24-30)31-8-7-21-46-27-31)25-44(37)50-42-13-5-2-10-35(42)36-11-3-6-14-43(36)51-45(38)26-32/h1-27,47H,28H2
• InChIKey: IEPDZIIUZBZYGF-UHFFFAOYSA-N
• XLogP: 11.06
• TPSA: 61.20 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	658.76
LogP ≤ 5	11.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 9-[24-(2-pyridin-3-yl-4-pyridinyl)-8,21-dioxapentacyclo[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-dihydropyrido[3,4-b]indole?

The IUPAC name of 9-[24-(2-pyridin-3-yl-4-pyridinyl)-8,21-dioxapentacyclo[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-dihydropyrido[3,4-b]indole (CID 118860733) is 9-[24-(2-pyridin-3-yl-4-pyridinyl)-8,21-dioxapentacyclo[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-dihydropyrido[3,4-b]indole.

What is the SMILES notation for 9-[24-(2-pyridin-3-yl-4-pyridinyl)-8,21-dioxapentacyclo[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-dihydropyrido[3,4-b]indole?

The canonical SMILES for 9-[24-(2-pyridin-3-yl-4-pyridinyl)-8,21-dioxapentacyclo[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-dihydropyrido[3,4-b]indole is C1=Cc2c(n(-c3ccc4c(c3)Oc3ccccc3-c3ccccc3Oc3cc(-c5ccnc(-c6cccnc6)c5)ccc3-4)c3ccccc23)CN1.

What is the InChIKey of 9-[24-(2-pyridin-3-yl-4-pyridinyl)-8,21-dioxapentacyclo[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-dihydropyrido[3,4-b]indole?

The InChIKey is IEPDZIIUZBZYGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H30N4O2/c1-4-12-40-33(9-1)34-20-22-47-28-41(34)49(40)32-16-18-38-37-17-15-29(30-19-23-48-39(24-30)31-8-7-21-46-27-31)25-44(37)50-42-13-5-2-10-35(42)36-11-3-6-14-43(36)51-45(38)26-32/h1-27,47H,28H2.

What are the key properties of 9-[24-(2-pyridin-3-yl-4-pyridinyl)-8,21-dioxapentacyclo[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-dihydropyrido[3,4-b]indole?

9-[24-(2-pyridin-3-yl-4-pyridinyl)-8,21-dioxapentacyclo[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-dihydropyrido[3,4-b]indole has a molecular weight of 658.76 g/mol, XLogP of 11.06, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[24-(2-pyridin-3-yl-4-pyridinyl)-8,21-dioxapentacyclo[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-dihydropyrido[3,4-b]indole is sourced from PubChem (CID 118860733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).