2-[4-[(Z)-1,3-diaminoprop-1-en-2-yl]-3-methoxyphenyl]-8-(pyrazine-2-carbonyl)-2,8-diazaspiro[4.5]decan-1-one

C23H28N6O3 — CID 142585153

About 2-[4-[(Z)-1,3-diaminoprop-1-en-2-yl]-3-methoxyphenyl]-8-(pyrazine-2-carbonyl)-2,8-diazaspiro[4.5]decan-1-one

2-[4-[(Z)-1,3-diaminoprop-1-en-2-yl]-3-methoxyphenyl]-8-(pyrazine-2-carbonyl)-2,8-diazaspiro[4.5]decan-1-one (PubChem CID 142585153) has the molecular formula C23H28N6O3 and a molecular weight of 436.52 g/mol. Its IUPAC name is 2-[4-[(Z)-1,3-diaminoprop-1-en-2-yl]-3-methoxyphenyl]-8-(pyrazine-2-carbonyl)-2,8-diazaspiro[4.5]decan-1-one.

Molecular Properties

• Compound Name: 2-[4-[(Z)-1,3-diaminoprop-1-en-2-yl]-3-methoxyphenyl]-8-(pyrazine-2-carbonyl)-2,8-diazaspiro[4.5]decan-1-one
• PubChem CID: 142585153
• Molecular Formula: C23H28N6O3
• Molecular Weight: 436.52 g/mol
• Exact Mass: 436.22
• IUPAC Name: 2-[4-[(Z)-1,3-diaminoprop-1-en-2-yl]-3-methoxyphenyl]-8-(pyrazine-2-carbonyl)-2,8-diazaspiro[4.5]decan-1-one
• SMILES: COc1cc(N2CCC3(CCN(C(=O)c4cnccn4)CC3)C2=O)ccc1/C(=C/N)CN
• InChI: InChI=1S/C23H28N6O3/c1-32-20-12-17(2-3-18(20)16(13-24)14-25)29-11-6-23(22(29)31)4-9-28(10-5-23)21(30)19-15-26-7-8-27-19/h2-3,7-8,12-13,15H,4-6,9-11,14,24-25H2,1H3/b16-13+
• InChIKey: YAHJDUCLAADPNJ-DTQAZKPQSA-N
• XLogP: 1.40
• TPSA: 127.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	436.52
LogP ≤ 5	1.40
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(Z)-1,3-diaminoprop-1-en-2-yl]-3-methoxyphenyl]-8-(pyrazine-2-carbonyl)-2,8-diazaspiro[4.5]decan-1-one?

The IUPAC name of 2-[4-[(Z)-1,3-diaminoprop-1-en-2-yl]-3-methoxyphenyl]-8-(pyrazine-2-carbonyl)-2,8-diazaspiro[4.5]decan-1-one (CID 142585153) is 2-[4-[(Z)-1,3-diaminoprop-1-en-2-yl]-3-methoxyphenyl]-8-(pyrazine-2-carbonyl)-2,8-diazaspiro[4.5]decan-1-one.

What is the SMILES notation for 2-[4-[(Z)-1,3-diaminoprop-1-en-2-yl]-3-methoxyphenyl]-8-(pyrazine-2-carbonyl)-2,8-diazaspiro[4.5]decan-1-one?

The canonical SMILES for 2-[4-[(Z)-1,3-diaminoprop-1-en-2-yl]-3-methoxyphenyl]-8-(pyrazine-2-carbonyl)-2,8-diazaspiro[4.5]decan-1-one is COc1cc(N2CCC3(CCN(C(=O)c4cnccn4)CC3)C2=O)ccc1/C(=C/N)CN.

What is the InChIKey of 2-[4-[(Z)-1,3-diaminoprop-1-en-2-yl]-3-methoxyphenyl]-8-(pyrazine-2-carbonyl)-2,8-diazaspiro[4.5]decan-1-one?

The InChIKey is YAHJDUCLAADPNJ-DTQAZKPQSA-N. The full InChI is InChI=1S/C23H28N6O3/c1-32-20-12-17(2-3-18(20)16(13-24)14-25)29-11-6-23(22(29)31)4-9-28(10-5-23)21(30)19-15-26-7-8-27-19/h2-3,7-8,12-13,15H,4-6,9-11,14,24-25H2,1H3/b16-13+.

What are the key properties of 2-[4-[(Z)-1,3-diaminoprop-1-en-2-yl]-3-methoxyphenyl]-8-(pyrazine-2-carbonyl)-2,8-diazaspiro[4.5]decan-1-one?

2-[4-[(Z)-1,3-diaminoprop-1-en-2-yl]-3-methoxyphenyl]-8-(pyrazine-2-carbonyl)-2,8-diazaspiro[4.5]decan-1-one has a molecular weight of 436.52 g/mol, XLogP of 1.40, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[(Z)-1,3-diaminoprop-1-en-2-yl]-3-methoxyphenyl]-8-(pyrazine-2-carbonyl)-2,8-diazaspiro[4.5]decan-1-one is sourced from PubChem (CID 142585153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).