ethyl 2-[[4-[4-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]carbamoylamino]acetate

C30H39N3O8 — CID 3508470

About ethyl 2-[[4-[4-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]carbamoylamino]acetate

ethyl 2-[[4-[4-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]carbamoylamino]acetate (PubChem CID 3508470) has the molecular formula C30H39N3O8 and a molecular weight of 569.66 g/mol. Its IUPAC name is ethyl 2-[[4-[4-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]carbamoylamino]acetate.

Molecular Properties

• Compound Name: ethyl 2-[[4-[4-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]carbamoylamino]acetate
• PubChem CID: 3508470
• Molecular Formula: C30H39N3O8
• Molecular Weight: 569.66 g/mol
• Exact Mass: 569.27
• IUPAC Name: ethyl 2-[[4-[4-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]carbamoylamino]acetate
• SMILES: CCOC(=O)CNC(=O)Nc1ccc(C2OC(CN3CCC4(CC3)OCCO4)CC(c3ccc(CO)cc3)O2)cc1
• InChI: InChI=1S/C30H39N3O8/c1-2-37-27(35)18-31-29(36)32-24-9-7-23(8-10-24)28-40-25(17-26(41-28)22-5-3-21(20-34)4-6-22)19-33-13-11-30(12-14-33)38-15-16-39-30/h3-10,25-26,28,34H,2,11-20H2,1H3,(H2,31,32,36)
• InChIKey: OKISGRHCFMJZKA-UHFFFAOYSA-N
• XLogP: 3.25
• TPSA: 127.82 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	569.66
LogP ≤ 5	3.25
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[4-[4-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]carbamoylamino]acetate?

The IUPAC name of ethyl 2-[[4-[4-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]carbamoylamino]acetate (CID 3508470) is ethyl 2-[[4-[4-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]carbamoylamino]acetate.

What is the SMILES notation for ethyl 2-[[4-[4-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]carbamoylamino]acetate?

The canonical SMILES for ethyl 2-[[4-[4-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]carbamoylamino]acetate is CCOC(=O)CNC(=O)Nc1ccc(C2OC(CN3CCC4(CC3)OCCO4)CC(c3ccc(CO)cc3)O2)cc1.

What is the InChIKey of ethyl 2-[[4-[4-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]carbamoylamino]acetate?

The InChIKey is OKISGRHCFMJZKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H39N3O8/c1-2-37-27(35)18-31-29(36)32-24-9-7-23(8-10-24)28-40-25(17-26(41-28)22-5-3-21(20-34)4-6-22)19-33-13-11-30(12-14-33)38-15-16-39-30/h3-10,25-26,28,34H,2,11-20H2,1H3,(H2,31,32,36).

What are the key properties of ethyl 2-[[4-[4-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]carbamoylamino]acetate?

ethyl 2-[[4-[4-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]carbamoylamino]acetate has a molecular weight of 569.66 g/mol, XLogP of 3.25, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[[4-[4-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]carbamoylamino]acetate is sourced from PubChem (CID 3508470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).