5-tert-butyl-18-[6-(6-pyridin-2-yl-2-pyridinyl)-2-pyridinyl]-20-oxa-2-azapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),3(8),4,6,9,11,14(19),15,17-nonaen-17-ol

C37H28N4O2 — CID 176624878

About 5-tert-butyl-18-[6-(6-pyridin-2-yl-2-pyridinyl)-2-pyridinyl]-20-oxa-2-azapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),3(8),4,6,9,11,14(19),15,17-nonaen-17-ol

5-tert-butyl-18-[6-(6-pyridin-2-yl-2-pyridinyl)-2-pyridinyl]-20-oxa-2-azapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),3(8),4,6,9,11,14(19),15,17-nonaen-17-ol (PubChem CID 176624878) has the molecular formula C37H28N4O2 and a molecular weight of 560.66 g/mol. Its IUPAC name is 5-tert-butyl-18-[6-(6-pyridin-2-yl-2-pyridinyl)-2-pyridinyl]-20-oxa-2-azapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),3(8),4,6,9,11,14(19),15,17-nonaen-17-ol.

Molecular Properties

• Compound Name: 5-tert-butyl-18-[6-(6-pyridin-2-yl-2-pyridinyl)-2-pyridinyl]-20-oxa-2-azapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),3(8),4,6,9,11,14(19),15,17-nonaen-17-ol
• PubChem CID: 176624878
• Molecular Formula: C37H28N4O2
• Molecular Weight: 560.66 g/mol
• Exact Mass: 560.22
• IUPAC Name: 5-tert-butyl-18-[6-(6-pyridin-2-yl-2-pyridinyl)-2-pyridinyl]-20-oxa-2-azapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),3(8),4,6,9,11,14(19),15,17-nonaen-17-ol
• SMILES: CC(C)(C)c1ccc2cc3ccc4c5ccc(O)c(-c6cccc(-c7cccc(-c8ccccn8)n7)n6)c5oc4n3c2c1
• InChI: InChI=1S/C37H28N4O2/c1-37(2,3)23-14-13-22-20-24-15-16-26-25-17-18-33(42)34(35(25)43-36(26)41(24)32(22)21-23)31-12-7-11-30(40-31)29-10-6-9-28(39-29)27-8-4-5-19-38-27/h4-21,42H,1-3H3
• InChIKey: NTRXVAHLMCCFNF-UHFFFAOYSA-N
• XLogP: 9.18
• TPSA: 76.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.66
LogP ≤ 5	9.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-18-[6-(6-pyridin-2-yl-2-pyridinyl)-2-pyridinyl]-20-oxa-2-azapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),3(8),4,6,9,11,14(19),15,17-nonaen-17-ol?

The IUPAC name of 5-tert-butyl-18-[6-(6-pyridin-2-yl-2-pyridinyl)-2-pyridinyl]-20-oxa-2-azapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),3(8),4,6,9,11,14(19),15,17-nonaen-17-ol (CID 176624878) is 5-tert-butyl-18-[6-(6-pyridin-2-yl-2-pyridinyl)-2-pyridinyl]-20-oxa-2-azapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),3(8),4,6,9,11,14(19),15,17-nonaen-17-ol.

What is the SMILES notation for 5-tert-butyl-18-[6-(6-pyridin-2-yl-2-pyridinyl)-2-pyridinyl]-20-oxa-2-azapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),3(8),4,6,9,11,14(19),15,17-nonaen-17-ol?

The canonical SMILES for 5-tert-butyl-18-[6-(6-pyridin-2-yl-2-pyridinyl)-2-pyridinyl]-20-oxa-2-azapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),3(8),4,6,9,11,14(19),15,17-nonaen-17-ol is CC(C)(C)c1ccc2cc3ccc4c5ccc(O)c(-c6cccc(-c7cccc(-c8ccccn8)n7)n6)c5oc4n3c2c1.

What is the InChIKey of 5-tert-butyl-18-[6-(6-pyridin-2-yl-2-pyridinyl)-2-pyridinyl]-20-oxa-2-azapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),3(8),4,6,9,11,14(19),15,17-nonaen-17-ol?

The InChIKey is NTRXVAHLMCCFNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H28N4O2/c1-37(2,3)23-14-13-22-20-24-15-16-26-25-17-18-33(42)34(35(25)43-36(26)41(24)32(22)21-23)31-12-7-11-30(40-31)29-10-6-9-28(39-29)27-8-4-5-19-38-27/h4-21,42H,1-3H3.

What are the key properties of 5-tert-butyl-18-[6-(6-pyridin-2-yl-2-pyridinyl)-2-pyridinyl]-20-oxa-2-azapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),3(8),4,6,9,11,14(19),15,17-nonaen-17-ol?

5-tert-butyl-18-[6-(6-pyridin-2-yl-2-pyridinyl)-2-pyridinyl]-20-oxa-2-azapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),3(8),4,6,9,11,14(19),15,17-nonaen-17-ol has a molecular weight of 560.66 g/mol, XLogP of 9.18, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-tert-butyl-18-[6-(6-pyridin-2-yl-2-pyridinyl)-2-pyridinyl]-20-oxa-2-azapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),3(8),4,6,9,11,14(19),15,17-nonaen-17-ol is sourced from PubChem (CID 176624878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).