2-[4-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-3-methoxyphenyl]-8-(2,4,6-trimethoxybenzoyl)-2,8-diazaspiro[4.5]decan-1-one

C28H34N4O6 — CID 167231911

About 2-[4-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-3-methoxyphenyl]-8-(2,4,6-trimethoxybenzoyl)-2,8-diazaspiro[4.5]decan-1-one

2-[4-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-3-methoxyphenyl]-8-(2,4,6-trimethoxybenzoyl)-2,8-diazaspiro[4.5]decan-1-one (PubChem CID 167231911) has the molecular formula C28H34N4O6 and a molecular weight of 522.60 g/mol. Its IUPAC name is 2-[4-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-3-methoxyphenyl]-8-(2,4,6-trimethoxybenzoyl)-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-(2,4,6-trimethoxybenzoyl)-2,8-diazaspiro[4.5]decan-1-one
• PubChem CID: 167231911
• Molecular Formula: C28H34N4O6
• Molecular Weight: 522.60 g/mol
• Exact Mass: 522.25
• IUPAC Name: 2-[4-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-3-methoxyphenyl]-8-(2,4,6-trimethoxybenzoyl)-2,8-diazaspiro[4.5]decan-1-one
• SMILES: [H]/N=C/C(=C\N)c1ccc(N2CCC3(CCN(C(=O)c4c(OC)cc(OC)cc4OC)CC3)C2=O)cc1OC
• InChI: InChI=1S/C28H34N4O6/c1-35-20-14-23(37-3)25(24(15-20)38-4)26(33)31-10-7-28(8-11-31)9-12-32(27(28)34)19-5-6-21(18(16-29)17-30)22(13-19)36-2/h5-6,13-17,29H,7-12,30H2,1-4H3/b18-17+,29-16+
• InChIKey: QSCVRZIVJJMUBX-HVDRORIPSA-N
• XLogP: 3.33
• TPSA: 127.41 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.60
LogP ≤ 5	3.33
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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-(2,4,6-trimethoxybenzoyl)-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-(2,4,6-trimethoxybenzoyl)-2,8-diazaspiro[4.5]decan-1-one (CID 167231911) is 2-[4-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-3-methoxyphenyl]-8-(2,4,6-trimethoxybenzoyl)-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-(2,4,6-trimethoxybenzoyl)-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-(2,4,6-trimethoxybenzoyl)-2,8-diazaspiro[4.5]decan-1-one is [H]/N=C/C(=C\N)c1ccc(N2CCC3(CCN(C(=O)c4c(OC)cc(OC)cc4OC)CC3)C2=O)cc1OC.

What is the InChIKey of 2-[4-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-3-methoxyphenyl]-8-(2,4,6-trimethoxybenzoyl)-2,8-diazaspiro[4.5]decan-1-one?

The InChIKey is QSCVRZIVJJMUBX-HVDRORIPSA-N. The full InChI is InChI=1S/C28H34N4O6/c1-35-20-14-23(37-3)25(24(15-20)38-4)26(33)31-10-7-28(8-11-31)9-12-32(27(28)34)19-5-6-21(18(16-29)17-30)22(13-19)36-2/h5-6,13-17,29H,7-12,30H2,1-4H3/b18-17+,29-16+.

What are the key properties of 2-[4-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-3-methoxyphenyl]-8-(2,4,6-trimethoxybenzoyl)-2,8-diazaspiro[4.5]decan-1-one?

2-[4-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-3-methoxyphenyl]-8-(2,4,6-trimethoxybenzoyl)-2,8-diazaspiro[4.5]decan-1-one has a molecular weight of 522.60 g/mol, XLogP of 3.33, 8 rotatable bonds, 2 hydrogen bond donors, and 8 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-(2,4,6-trimethoxybenzoyl)-2,8-diazaspiro[4.5]decan-1-one is sourced from PubChem (CID 167231911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).