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

C28H30N6O3 — CID 142584989

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

2-[4-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-3-methoxyphenyl]-8-(2-methyl-1,6-naphthyridine-3-carbonyl)-2,8-diazaspiro[4.5]decan-1-one (PubChem CID 142584989) has the molecular formula C28H30N6O3 and a molecular weight of 498.59 g/mol. Its IUPAC name is 2-[4-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-3-methoxyphenyl]-8-(2-methyl-1,6-naphthyridine-3-carbonyl)-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-methyl-1,6-naphthyridine-3-carbonyl)-2,8-diazaspiro[4.5]decan-1-one
• PubChem CID: 142584989
• Molecular Formula: C28H30N6O3
• Molecular Weight: 498.59 g/mol
• Exact Mass: 498.24
• IUPAC Name: 2-[4-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-3-methoxyphenyl]-8-(2-methyl-1,6-naphthyridine-3-carbonyl)-2,8-diazaspiro[4.5]decan-1-one
• SMILES: [H]/N=C/C(=C\N)c1ccc(N2CCC3(CCN(C(=O)c4cc5cnccc5nc4C)CC3)C2=O)cc1OC
• InChI: InChI=1S/C28H30N6O3/c1-18-23(13-19-17-31-9-5-24(19)32-18)26(35)33-10-6-28(7-11-33)8-12-34(27(28)36)21-3-4-22(20(15-29)16-30)25(14-21)37-2/h3-5,9,13-17,29H,6-8,10-12,30H2,1-2H3/b20-16+,29-15+
• InChIKey: PCUHYQQMJNEWMR-UGMDQKLUSA-N
• XLogP: 3.56
• TPSA: 125.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	498.59
LogP ≤ 5	3.56
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-(2-methyl-1,6-naphthyridine-3-carbonyl)-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-methyl-1,6-naphthyridine-3-carbonyl)-2,8-diazaspiro[4.5]decan-1-one (CID 142584989) is 2-[4-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-3-methoxyphenyl]-8-(2-methyl-1,6-naphthyridine-3-carbonyl)-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-methyl-1,6-naphthyridine-3-carbonyl)-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-methyl-1,6-naphthyridine-3-carbonyl)-2,8-diazaspiro[4.5]decan-1-one is [H]/N=C/C(=C\N)c1ccc(N2CCC3(CCN(C(=O)c4cc5cnccc5nc4C)CC3)C2=O)cc1OC.

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

The InChIKey is PCUHYQQMJNEWMR-UGMDQKLUSA-N. The full InChI is InChI=1S/C28H30N6O3/c1-18-23(13-19-17-31-9-5-24(19)32-18)26(35)33-10-6-28(7-11-33)8-12-34(27(28)36)21-3-4-22(20(15-29)16-30)25(14-21)37-2/h3-5,9,13-17,29H,6-8,10-12,30H2,1-2H3/b20-16+,29-15+.

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

2-[4-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-3-methoxyphenyl]-8-(2-methyl-1,6-naphthyridine-3-carbonyl)-2,8-diazaspiro[4.5]decan-1-one has a molecular weight of 498.59 g/mol, XLogP of 3.56, 5 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-(2-methyl-1,6-naphthyridine-3-carbonyl)-2,8-diazaspiro[4.5]decan-1-one is sourced from PubChem (CID 142584989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).