tert-butyl 4-[4-[3-cyano-4-(oxan-4-yloxy)phenyl]-7H-cyclopenta[b]pyridin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate;2-(oxan-4-yloxy)-5-[6-(1,2,3,6-tetrahydropyridin-4-yl)-7H-cyclopenta[b]pyridin-4-yl]benzonitrile

C55H58N6O6 — CID 161095654

About tert-butyl 4-[4-[3-cyano-4-(oxan-4-yloxy)phenyl]-7H-cyclopenta[b]pyridin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate;2-(oxan-4-yloxy)-5-[6-(1,2,3,6-tetrahydropyridin-4-yl)-7H-cyclopenta[b]pyridin-4-yl]benzonitrile

tert-butyl 4-[4-[3-cyano-4-(oxan-4-yloxy)phenyl]-7H-cyclopenta[b]pyridin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate;2-(oxan-4-yloxy)-5-[6-(1,2,3,6-tetrahydropyridin-4-yl)-7H-cyclopenta[b]pyridin-4-yl]benzonitrile (PubChem CID 161095654) has the molecular formula C55H58N6O6 and a molecular weight of 899.10 g/mol. Its IUPAC name is tert-butyl 4-[4-[3-cyano-4-(oxan-4-yloxy)phenyl]-7H-cyclopenta[b]pyridin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate;2-(oxan-4-yloxy)-5-[6-(1,2,3,6-tetrahydropyridin-4-yl)-7H-cyclopenta[b]pyridin-4-yl]benzonitrile.

Molecular Properties

• Compound Name: tert-butyl 4-[4-[3-cyano-4-(oxan-4-yloxy)phenyl]-7H-cyclopenta[b]pyridin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate;2-(oxan-4-yloxy)-5-[6-(1,2,3,6-tetrahydropyridin-4-yl)-7H-cyclopenta[b]pyridin-4-yl]benzonitrile
• PubChem CID: 161095654
• Molecular Formula: C55H58N6O6
• Molecular Weight: 899.10 g/mol
• Exact Mass: 898.44
• IUPAC Name: tert-butyl 4-[4-[3-cyano-4-(oxan-4-yloxy)phenyl]-7H-cyclopenta[b]pyridin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate;2-(oxan-4-yloxy)-5-[6-(1,2,3,6-tetrahydropyridin-4-yl)-7H-cyclopenta[b]pyridin-4-yl]benzonitrile
• SMILES: CC(C)(C)OC(=O)N1CC=C(C2=Cc3c(-c4ccc(OC5CCOCC5)c(C#N)c4)ccnc3C2)CC1.N#Cc1cc(-c2ccnc3c2C=C(C2=CCNCC2)C3)ccc1OC1CCOCC1
• InChI: InChI=1S/C30H33N3O4.C25H25N3O2/c1-30(2,3)37-29(34)33-12-7-20(8-13-33)22-17-26-25(6-11-32-27(26)18-22)21-4-5-28(23(16-21)19-31)36-24-9-14-35-15-10-24;26-16-20-13-18(1-2-25(20)30-21-6-11-29-12-7-21)22-5-10-28-24-15-19(14-23(22)24)17-3-8-27-9-4-17/h4-7,11,16-17,24H,8-10,12-15,18H2,1-3H3;1-3,5,10,13-14,21,27H,4,6-9,11-12,15H2
• InChIKey: UHTHJGHDQBVBOV-UHFFFAOYSA-N
• XLogP: 9.72
• TPSA: 151.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	899.10
LogP ≤ 5	9.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[3-cyano-4-(oxan-4-yloxy)phenyl]-7H-cyclopenta[b]pyridin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate;2-(oxan-4-yloxy)-5-[6-(1,2,3,6-tetrahydropyridin-4-yl)-7H-cyclopenta[b]pyridin-4-yl]benzonitrile?

The IUPAC name of tert-butyl 4-[4-[3-cyano-4-(oxan-4-yloxy)phenyl]-7H-cyclopenta[b]pyridin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate;2-(oxan-4-yloxy)-5-[6-(1,2,3,6-tetrahydropyridin-4-yl)-7H-cyclopenta[b]pyridin-4-yl]benzonitrile (CID 161095654) is tert-butyl 4-[4-[3-cyano-4-(oxan-4-yloxy)phenyl]-7H-cyclopenta[b]pyridin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate;2-(oxan-4-yloxy)-5-[6-(1,2,3,6-tetrahydropyridin-4-yl)-7H-cyclopenta[b]pyridin-4-yl]benzonitrile.

What is the SMILES notation for tert-butyl 4-[4-[3-cyano-4-(oxan-4-yloxy)phenyl]-7H-cyclopenta[b]pyridin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate;2-(oxan-4-yloxy)-5-[6-(1,2,3,6-tetrahydropyridin-4-yl)-7H-cyclopenta[b]pyridin-4-yl]benzonitrile?

The canonical SMILES for tert-butyl 4-[4-[3-cyano-4-(oxan-4-yloxy)phenyl]-7H-cyclopenta[b]pyridin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate;2-(oxan-4-yloxy)-5-[6-(1,2,3,6-tetrahydropyridin-4-yl)-7H-cyclopenta[b]pyridin-4-yl]benzonitrile is CC(C)(C)OC(=O)N1CC=C(C2=Cc3c(-c4ccc(OC5CCOCC5)c(C#N)c4)ccnc3C2)CC1.N#Cc1cc(-c2ccnc3c2C=C(C2=CCNCC2)C3)ccc1OC1CCOCC1.

What is the InChIKey of tert-butyl 4-[4-[3-cyano-4-(oxan-4-yloxy)phenyl]-7H-cyclopenta[b]pyridin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate;2-(oxan-4-yloxy)-5-[6-(1,2,3,6-tetrahydropyridin-4-yl)-7H-cyclopenta[b]pyridin-4-yl]benzonitrile?

The InChIKey is UHTHJGHDQBVBOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33N3O4.C25H25N3O2/c1-30(2,3)37-29(34)33-12-7-20(8-13-33)22-17-26-25(6-11-32-27(26)18-22)21-4-5-28(23(16-21)19-31)36-24-9-14-35-15-10-24;26-16-20-13-18(1-2-25(20)30-21-6-11-29-12-7-21)22-5-10-28-24-15-19(14-23(22)24)17-3-8-27-9-4-17/h4-7,11,16-17,24H,8-10,12-15,18H2,1-3H3;1-3,5,10,13-14,21,27H,4,6-9,11-12,15H2.

What are the key properties of tert-butyl 4-[4-[3-cyano-4-(oxan-4-yloxy)phenyl]-7H-cyclopenta[b]pyridin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate;2-(oxan-4-yloxy)-5-[6-(1,2,3,6-tetrahydropyridin-4-yl)-7H-cyclopenta[b]pyridin-4-yl]benzonitrile?

tert-butyl 4-[4-[3-cyano-4-(oxan-4-yloxy)phenyl]-7H-cyclopenta[b]pyridin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate;2-(oxan-4-yloxy)-5-[6-(1,2,3,6-tetrahydropyridin-4-yl)-7H-cyclopenta[b]pyridin-4-yl]benzonitrile has a molecular weight of 899.10 g/mol, XLogP of 9.72, 8 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[4-[3-cyano-4-(oxan-4-yloxy)phenyl]-7H-cyclopenta[b]pyridin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate;2-(oxan-4-yloxy)-5-[6-(1,2,3,6-tetrahydropyridin-4-yl)-7H-cyclopenta[b]pyridin-4-yl]benzonitrile is sourced from PubChem (CID 161095654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).