4-[2-(2-ethoxy-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl)-1-methoxyethyl]cyclohexan-1-amine;1-[4-[2-(2-ethoxy-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl)-1-methoxyethyl]cyclohexyl]-3-(2-methyl-1,3-oxazol-5-yl)propan-2-one

C47H72N6O6 — CID 158327212

About 4-[2-(2-ethoxy-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl)-1-methoxyethyl]cyclohexan-1-amine;1-[4-[2-(2-ethoxy-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl)-1-methoxyethyl]cyclohexyl]-3-(2-methyl-1,3-oxazol-5-yl)propan-2-one

4-[2-(2-ethoxy-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl)-1-methoxyethyl]cyclohexan-1-amine;1-[4-[2-(2-ethoxy-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl)-1-methoxyethyl]cyclohexyl]-3-(2-methyl-1,3-oxazol-5-yl)propan-2-one (PubChem CID 158327212) has the molecular formula C47H72N6O6 and a molecular weight of 817.13 g/mol. Its IUPAC name is 4-[2-(2-ethoxy-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl)-1-methoxyethyl]cyclohexan-1-amine;1-[4-[2-(2-ethoxy-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl)-1-methoxyethyl]cyclohexyl]-3-(2-methyl-1,3-oxazol-5-yl)propan-2-one.

Molecular Properties

• Compound Name: 4-[2-(2-ethoxy-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl)-1-methoxyethyl]cyclohexan-1-amine;1-[4-[2-(2-ethoxy-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl)-1-methoxyethyl]cyclohexyl]-3-(2-methyl-1,3-oxazol-5-yl)propan-2-one
• PubChem CID: 158327212
• Molecular Formula: C47H72N6O6
• Molecular Weight: 817.13 g/mol
• Exact Mass: 816.55
• IUPAC Name: 4-[2-(2-ethoxy-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl)-1-methoxyethyl]cyclohexan-1-amine;1-[4-[2-(2-ethoxy-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl)-1-methoxyethyl]cyclohexyl]-3-(2-methyl-1,3-oxazol-5-yl)propan-2-one
• SMILES: CCOc1ccc2c(n1)CCN(CC(OC)C1CCC(CC(=O)Cc3cnc(C)o3)CC1)CC2.CCOc1ccc2c(n1)CCN(CC(OC)C1CCC(N)CC1)CC2
• InChI: InChI=1S/C27H39N3O4.C20H33N3O2/c1-4-33-27-10-9-21-11-13-30(14-12-25(21)29-27)18-26(32-3)22-7-5-20(6-8-22)15-23(31)16-24-17-28-19(2)34-24;1-3-25-20-9-6-15-10-12-23(13-11-18(15)22-20)14-19(24-2)16-4-7-17(21)8-5-16/h9-10,17,20,22,26H,4-8,11-16,18H2,1-3H3;6,9,16-17,19H,3-5,7-8,10-14,21H2,1-2H3
• InChIKey: GPODMLQXMJWIRI-UHFFFAOYSA-N
• XLogP: 6.61
• TPSA: 138.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 16
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	817.13
LogP ≤ 5	6.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 4-[2-(2-ethoxy-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl)-1-methoxyethyl]cyclohexan-1-amine;1-[4-[2-(2-ethoxy-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl)-1-methoxyethyl]cyclohexyl]-3-(2-methyl-1,3-oxazol-5-yl)propan-2-one?

The IUPAC name of 4-[2-(2-ethoxy-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl)-1-methoxyethyl]cyclohexan-1-amine;1-[4-[2-(2-ethoxy-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl)-1-methoxyethyl]cyclohexyl]-3-(2-methyl-1,3-oxazol-5-yl)propan-2-one (CID 158327212) is 4-[2-(2-ethoxy-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl)-1-methoxyethyl]cyclohexan-1-amine;1-[4-[2-(2-ethoxy-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl)-1-methoxyethyl]cyclohexyl]-3-(2-methyl-1,3-oxazol-5-yl)propan-2-one.

What is the SMILES notation for 4-[2-(2-ethoxy-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl)-1-methoxyethyl]cyclohexan-1-amine;1-[4-[2-(2-ethoxy-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl)-1-methoxyethyl]cyclohexyl]-3-(2-methyl-1,3-oxazol-5-yl)propan-2-one?

The canonical SMILES for 4-[2-(2-ethoxy-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl)-1-methoxyethyl]cyclohexan-1-amine;1-[4-[2-(2-ethoxy-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl)-1-methoxyethyl]cyclohexyl]-3-(2-methyl-1,3-oxazol-5-yl)propan-2-one is CCOc1ccc2c(n1)CCN(CC(OC)C1CCC(CC(=O)Cc3cnc(C)o3)CC1)CC2.CCOc1ccc2c(n1)CCN(CC(OC)C1CCC(N)CC1)CC2.

What is the InChIKey of 4-[2-(2-ethoxy-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl)-1-methoxyethyl]cyclohexan-1-amine;1-[4-[2-(2-ethoxy-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl)-1-methoxyethyl]cyclohexyl]-3-(2-methyl-1,3-oxazol-5-yl)propan-2-one?

The InChIKey is GPODMLQXMJWIRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H39N3O4.C20H33N3O2/c1-4-33-27-10-9-21-11-13-30(14-12-25(21)29-27)18-26(32-3)22-7-5-20(6-8-22)15-23(31)16-24-17-28-19(2)34-24;1-3-25-20-9-6-15-10-12-23(13-11-18(15)22-20)14-19(24-2)16-4-7-17(21)8-5-16/h9-10,17,20,22,26H,4-8,11-16,18H2,1-3H3;6,9,16-17,19H,3-5,7-8,10-14,21H2,1-2H3.

What are the key properties of 4-[2-(2-ethoxy-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl)-1-methoxyethyl]cyclohexan-1-amine;1-[4-[2-(2-ethoxy-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl)-1-methoxyethyl]cyclohexyl]-3-(2-methyl-1,3-oxazol-5-yl)propan-2-one?

4-[2-(2-ethoxy-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl)-1-methoxyethyl]cyclohexan-1-amine;1-[4-[2-(2-ethoxy-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl)-1-methoxyethyl]cyclohexyl]-3-(2-methyl-1,3-oxazol-5-yl)propan-2-one has a molecular weight of 817.13 g/mol, XLogP of 6.61, 16 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-(2-ethoxy-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl)-1-methoxyethyl]cyclohexan-1-amine;1-[4-[2-(2-ethoxy-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl)-1-methoxyethyl]cyclohexyl]-3-(2-methyl-1,3-oxazol-5-yl)propan-2-one is sourced from PubChem (CID 158327212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).