(3aR,6aS)-2-[3-pyridin-2-yl-5-[(5,10,13,13-tetramethyl-1,18-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaen-4-yl)oxy]phenyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]oxazole

C39H34N4O2 — CID 170935793

About (3aR,6aS)-2-[3-pyridin-2-yl-5-[(5,10,13,13-tetramethyl-1,18-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaen-4-yl)oxy]phenyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]oxazole

(3aR,6aS)-2-[3-pyridin-2-yl-5-[(5,10,13,13-tetramethyl-1,18-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaen-4-yl)oxy]phenyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]oxazole (PubChem CID 170935793) has the molecular formula C39H34N4O2 and a molecular weight of 590.73 g/mol. Its IUPAC name is (3aR,6aS)-2-[3-pyridin-2-yl-5-[(5,10,13,13-tetramethyl-1,18-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaen-4-yl)oxy]phenyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]oxazole.

Molecular Properties

• Compound Name: (3aR,6aS)-2-[3-pyridin-2-yl-5-[(5,10,13,13-tetramethyl-1,18-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaen-4-yl)oxy]phenyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]oxazole
• PubChem CID: 170935793
• Molecular Formula: C39H34N4O2
• Molecular Weight: 590.73 g/mol
• Exact Mass: 590.27
• IUPAC Name: (3aR,6aS)-2-[3-pyridin-2-yl-5-[(5,10,13,13-tetramethyl-1,18-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaen-4-yl)oxy]phenyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]oxazole
• SMILES: Cc1cc2c3c(c1)c1cc(C)c(Oc4cc(C5=N[C@@H]6CCC[C@@H]6O5)cc(-c5ccccn5)c4)cc1n3-c1ncccc1C2(C)C
• InChI: InChI=1S/C39H34N4O2/c1-22-15-28-27-17-23(2)35(21-33(27)43-36(28)30(16-22)39(3,4)29-9-8-14-41-37(29)43)44-26-19-24(31-10-5-6-13-40-31)18-25(20-26)38-42-32-11-7-12-34(32)45-38/h5-6,8-10,13-21,32,34H,7,11-12H2,1-4H3/t32-,34+/m1/s1
• InChIKey: FTKNTPMKZZDJBV-CWTKIQHKSA-N
• XLogP: 8.99
• TPSA: 61.53 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	590.73
LogP ≤ 5	8.99
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (3aR,6aS)-2-[3-pyridin-2-yl-5-[(5,10,13,13-tetramethyl-1,18-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaen-4-yl)oxy]phenyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]oxazole?

The IUPAC name of (3aR,6aS)-2-[3-pyridin-2-yl-5-[(5,10,13,13-tetramethyl-1,18-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaen-4-yl)oxy]phenyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]oxazole (CID 170935793) is (3aR,6aS)-2-[3-pyridin-2-yl-5-[(5,10,13,13-tetramethyl-1,18-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaen-4-yl)oxy]phenyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]oxazole.

What is the SMILES notation for (3aR,6aS)-2-[3-pyridin-2-yl-5-[(5,10,13,13-tetramethyl-1,18-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaen-4-yl)oxy]phenyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]oxazole?

The canonical SMILES for (3aR,6aS)-2-[3-pyridin-2-yl-5-[(5,10,13,13-tetramethyl-1,18-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaen-4-yl)oxy]phenyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]oxazole is Cc1cc2c3c(c1)c1cc(C)c(Oc4cc(C5=N[C@@H]6CCC[C@@H]6O5)cc(-c5ccccn5)c4)cc1n3-c1ncccc1C2(C)C.

What is the InChIKey of (3aR,6aS)-2-[3-pyridin-2-yl-5-[(5,10,13,13-tetramethyl-1,18-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaen-4-yl)oxy]phenyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]oxazole?

The InChIKey is FTKNTPMKZZDJBV-CWTKIQHKSA-N. The full InChI is InChI=1S/C39H34N4O2/c1-22-15-28-27-17-23(2)35(21-33(27)43-36(28)30(16-22)39(3,4)29-9-8-14-41-37(29)43)44-26-19-24(31-10-5-6-13-40-31)18-25(20-26)38-42-32-11-7-12-34(32)45-38/h5-6,8-10,13-21,32,34H,7,11-12H2,1-4H3/t32-,34+/m1/s1.

What are the key properties of (3aR,6aS)-2-[3-pyridin-2-yl-5-[(5,10,13,13-tetramethyl-1,18-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaen-4-yl)oxy]phenyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]oxazole?

(3aR,6aS)-2-[3-pyridin-2-yl-5-[(5,10,13,13-tetramethyl-1,18-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaen-4-yl)oxy]phenyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]oxazole has a molecular weight of 590.73 g/mol, XLogP of 8.99, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3aR,6aS)-2-[3-pyridin-2-yl-5-[(5,10,13,13-tetramethyl-1,18-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaen-4-yl)oxy]phenyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]oxazole is sourced from PubChem (CID 170935793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).