N-[2-(2-amino-4-pyridinyl)ethyl]-7-[2-[(4-phenoxybenzoyl)amino]acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxamide

C29H31N5O6 — CID 167395705

About N-[2-(2-amino-4-pyridinyl)ethyl]-7-[2-[(4-phenoxybenzoyl)amino]acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxamide

N-[2-(2-amino-4-pyridinyl)ethyl]-7-[2-[(4-phenoxybenzoyl)amino]acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxamide (PubChem CID 167395705) has the molecular formula C29H31N5O6 and a molecular weight of 545.60 g/mol. Its IUPAC name is N-[2-(2-amino-4-pyridinyl)ethyl]-7-[2-[(4-phenoxybenzoyl)amino]acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxamide.

Molecular Properties

• Compound Name: N-[2-(2-amino-4-pyridinyl)ethyl]-7-[2-[(4-phenoxybenzoyl)amino]acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxamide
• PubChem CID: 167395705
• Molecular Formula: C29H31N5O6
• Molecular Weight: 545.60 g/mol
• Exact Mass: 545.23
• IUPAC Name: N-[2-(2-amino-4-pyridinyl)ethyl]-7-[2-[(4-phenoxybenzoyl)amino]acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxamide
• SMILES: Nc1cc(CCNC(=O)C2CC3(CN2C(=O)CNC(=O)c2ccc(Oc4ccccc4)cc2)OCCO3)ccn1
• InChI: InChI=1S/C29H31N5O6/c30-25-16-20(10-12-31-25)11-13-32-28(37)24-17-29(38-14-15-39-29)19-34(24)26(35)18-33-27(36)21-6-8-23(9-7-21)40-22-4-2-1-3-5-22/h1-10,12,16,24H,11,13-15,17-19H2,(H2,30,31)(H,32,37)(H,33,36)
• InChIKey: GROJGSCLNBLUNQ-UHFFFAOYSA-N
• XLogP: 1.89
• TPSA: 145.11 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	545.60
LogP ≤ 5	1.89
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[2-(2-amino-4-pyridinyl)ethyl]-7-[2-[(4-phenoxybenzoyl)amino]acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxamide?

The IUPAC name of N-[2-(2-amino-4-pyridinyl)ethyl]-7-[2-[(4-phenoxybenzoyl)amino]acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxamide (CID 167395705) is N-[2-(2-amino-4-pyridinyl)ethyl]-7-[2-[(4-phenoxybenzoyl)amino]acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxamide.

What is the SMILES notation for N-[2-(2-amino-4-pyridinyl)ethyl]-7-[2-[(4-phenoxybenzoyl)amino]acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxamide?

The canonical SMILES for N-[2-(2-amino-4-pyridinyl)ethyl]-7-[2-[(4-phenoxybenzoyl)amino]acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxamide is Nc1cc(CCNC(=O)C2CC3(CN2C(=O)CNC(=O)c2ccc(Oc4ccccc4)cc2)OCCO3)ccn1.

What is the InChIKey of N-[2-(2-amino-4-pyridinyl)ethyl]-7-[2-[(4-phenoxybenzoyl)amino]acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxamide?

The InChIKey is GROJGSCLNBLUNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N5O6/c30-25-16-20(10-12-31-25)11-13-32-28(37)24-17-29(38-14-15-39-29)19-34(24)26(35)18-33-27(36)21-6-8-23(9-7-21)40-22-4-2-1-3-5-22/h1-10,12,16,24H,11,13-15,17-19H2,(H2,30,31)(H,32,37)(H,33,36).

What are the key properties of N-[2-(2-amino-4-pyridinyl)ethyl]-7-[2-[(4-phenoxybenzoyl)amino]acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxamide?

N-[2-(2-amino-4-pyridinyl)ethyl]-7-[2-[(4-phenoxybenzoyl)amino]acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxamide has a molecular weight of 545.60 g/mol, XLogP of 1.89, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(2-amino-4-pyridinyl)ethyl]-7-[2-[(4-phenoxybenzoyl)amino]acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxamide is sourced from PubChem (CID 167395705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).