2-[4-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-3-methoxyphenyl]-8-(4-morpholin-4-ylbenzoyl)-2,8-diazaspiro[4.5]decan-1-one

C29H35N5O4 — CID 167231921

About 2-[4-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-3-methoxyphenyl]-8-(4-morpholin-4-ylbenzoyl)-2,8-diazaspiro[4.5]decan-1-one

2-[4-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-3-methoxyphenyl]-8-(4-morpholin-4-ylbenzoyl)-2,8-diazaspiro[4.5]decan-1-one (PubChem CID 167231921) has the molecular formula C29H35N5O4 and a molecular weight of 517.63 g/mol. Its IUPAC name is 2-[4-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-3-methoxyphenyl]-8-(4-morpholin-4-ylbenzoyl)-2,8-diazaspiro[4.5]decan-1-one.

Molecular Properties

• Compound Name: 2-[4-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-3-methoxyphenyl]-8-(4-morpholin-4-ylbenzoyl)-2,8-diazaspiro[4.5]decan-1-one
• PubChem CID: 167231921
• Molecular Formula: C29H35N5O4
• Molecular Weight: 517.63 g/mol
• Exact Mass: 517.27
• IUPAC Name: 2-[4-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-3-methoxyphenyl]-8-(4-morpholin-4-ylbenzoyl)-2,8-diazaspiro[4.5]decan-1-one
• SMILES: [H]/N=C/C(=C\N)c1ccc(N2CCC3(CCN(C(=O)c4ccc(N5CCOCC5)cc4)CC3)C2=O)cc1OC
• InChI: InChI=1S/C29H35N5O4/c1-37-26-18-24(6-7-25(26)22(19-30)20-31)34-13-10-29(28(34)36)8-11-33(12-9-29)27(35)21-2-4-23(5-3-21)32-14-16-38-17-15-32/h2-7,18-20,30H,8-17,31H2,1H3/b22-20+,30-19+
• InChIKey: WLAMPPJUQFYIQM-CJQGWOHPSA-N
• XLogP: 3.14
• TPSA: 112.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.63
LogP ≤ 5	3.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-3-methoxyphenyl]-8-(4-morpholin-4-ylbenzoyl)-2,8-diazaspiro[4.5]decan-1-one?

The IUPAC name of 2-[4-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-3-methoxyphenyl]-8-(4-morpholin-4-ylbenzoyl)-2,8-diazaspiro[4.5]decan-1-one (CID 167231921) is 2-[4-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-3-methoxyphenyl]-8-(4-morpholin-4-ylbenzoyl)-2,8-diazaspiro[4.5]decan-1-one.

What is the SMILES notation for 2-[4-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-3-methoxyphenyl]-8-(4-morpholin-4-ylbenzoyl)-2,8-diazaspiro[4.5]decan-1-one?

The canonical SMILES for 2-[4-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-3-methoxyphenyl]-8-(4-morpholin-4-ylbenzoyl)-2,8-diazaspiro[4.5]decan-1-one is [H]/N=C/C(=C\N)c1ccc(N2CCC3(CCN(C(=O)c4ccc(N5CCOCC5)cc4)CC3)C2=O)cc1OC.

What is the InChIKey of 2-[4-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-3-methoxyphenyl]-8-(4-morpholin-4-ylbenzoyl)-2,8-diazaspiro[4.5]decan-1-one?

The InChIKey is WLAMPPJUQFYIQM-CJQGWOHPSA-N. The full InChI is InChI=1S/C29H35N5O4/c1-37-26-18-24(6-7-25(26)22(19-30)20-31)34-13-10-29(28(34)36)8-11-33(12-9-29)27(35)21-2-4-23(5-3-21)32-14-16-38-17-15-32/h2-7,18-20,30H,8-17,31H2,1H3/b22-20+,30-19+.

What are the key properties of 2-[4-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-3-methoxyphenyl]-8-(4-morpholin-4-ylbenzoyl)-2,8-diazaspiro[4.5]decan-1-one?

2-[4-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-3-methoxyphenyl]-8-(4-morpholin-4-ylbenzoyl)-2,8-diazaspiro[4.5]decan-1-one has a molecular weight of 517.63 g/mol, XLogP of 3.14, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-3-methoxyphenyl]-8-(4-morpholin-4-ylbenzoyl)-2,8-diazaspiro[4.5]decan-1-one is sourced from PubChem (CID 167231921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).