3-[2-[7-(diethylamino)-4-methyl-2-oxochromen-3-yl]ethyl]-8-imidazo[1,2-a]pyrazin-8-yl-1,3,8-triazaspiro[4.5]decan-2-one

C29H35N7O3 — CID 164611048

About 3-[2-[7-(diethylamino)-4-methyl-2-oxochromen-3-yl]ethyl]-8-imidazo[1,2-a]pyrazin-8-yl-1,3,8-triazaspiro[4.5]decan-2-one

3-[2-[7-(diethylamino)-4-methyl-2-oxochromen-3-yl]ethyl]-8-imidazo[1,2-a]pyrazin-8-yl-1,3,8-triazaspiro[4.5]decan-2-one (PubChem CID 164611048) has the molecular formula C29H35N7O3 and a molecular weight of 529.65 g/mol. Its IUPAC name is 3-[2-[7-(diethylamino)-4-methyl-2-oxochromen-3-yl]ethyl]-8-imidazo[1,2-a]pyrazin-8-yl-1,3,8-triazaspiro[4.5]decan-2-one.

Molecular Properties

• Compound Name: 3-[2-[7-(diethylamino)-4-methyl-2-oxochromen-3-yl]ethyl]-8-imidazo[1,2-a]pyrazin-8-yl-1,3,8-triazaspiro[4.5]decan-2-one
• PubChem CID: 164611048
• Molecular Formula: C29H35N7O3
• Molecular Weight: 529.65 g/mol
• Exact Mass: 529.28
• IUPAC Name: 3-[2-[7-(diethylamino)-4-methyl-2-oxochromen-3-yl]ethyl]-8-imidazo[1,2-a]pyrazin-8-yl-1,3,8-triazaspiro[4.5]decan-2-one
• SMILES: CCN(CC)c1ccc2c(C)c(CCN3CC4(CCN(c5nccn6ccnc56)CC4)NC3=O)c(=O)oc2c1
• InChI: InChI=1S/C29H35N7O3/c1-4-33(5-2)21-6-7-22-20(3)23(27(37)39-24(22)18-21)8-13-36-19-29(32-28(36)38)9-14-34(15-10-29)25-26-31-12-17-35(26)16-11-30-25/h6-7,11-12,16-18H,4-5,8-10,13-15,19H2,1-3H3,(H,32,38)
• InChIKey: TZMMGWGOWSOEFN-UHFFFAOYSA-N
• XLogP: 3.60
• TPSA: 99.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.65
LogP ≤ 5	3.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[2-[7-(diethylamino)-4-methyl-2-oxochromen-3-yl]ethyl]-8-imidazo[1,2-a]pyrazin-8-yl-1,3,8-triazaspiro[4.5]decan-2-one?

The IUPAC name of 3-[2-[7-(diethylamino)-4-methyl-2-oxochromen-3-yl]ethyl]-8-imidazo[1,2-a]pyrazin-8-yl-1,3,8-triazaspiro[4.5]decan-2-one (CID 164611048) is 3-[2-[7-(diethylamino)-4-methyl-2-oxochromen-3-yl]ethyl]-8-imidazo[1,2-a]pyrazin-8-yl-1,3,8-triazaspiro[4.5]decan-2-one.

What is the SMILES notation for 3-[2-[7-(diethylamino)-4-methyl-2-oxochromen-3-yl]ethyl]-8-imidazo[1,2-a]pyrazin-8-yl-1,3,8-triazaspiro[4.5]decan-2-one?

The canonical SMILES for 3-[2-[7-(diethylamino)-4-methyl-2-oxochromen-3-yl]ethyl]-8-imidazo[1,2-a]pyrazin-8-yl-1,3,8-triazaspiro[4.5]decan-2-one is CCN(CC)c1ccc2c(C)c(CCN3CC4(CCN(c5nccn6ccnc56)CC4)NC3=O)c(=O)oc2c1.

What is the InChIKey of 3-[2-[7-(diethylamino)-4-methyl-2-oxochromen-3-yl]ethyl]-8-imidazo[1,2-a]pyrazin-8-yl-1,3,8-triazaspiro[4.5]decan-2-one?

The InChIKey is TZMMGWGOWSOEFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35N7O3/c1-4-33(5-2)21-6-7-22-20(3)23(27(37)39-24(22)18-21)8-13-36-19-29(32-28(36)38)9-14-34(15-10-29)25-26-31-12-17-35(26)16-11-30-25/h6-7,11-12,16-18H,4-5,8-10,13-15,19H2,1-3H3,(H,32,38).

What are the key properties of 3-[2-[7-(diethylamino)-4-methyl-2-oxochromen-3-yl]ethyl]-8-imidazo[1,2-a]pyrazin-8-yl-1,3,8-triazaspiro[4.5]decan-2-one?

3-[2-[7-(diethylamino)-4-methyl-2-oxochromen-3-yl]ethyl]-8-imidazo[1,2-a]pyrazin-8-yl-1,3,8-triazaspiro[4.5]decan-2-one has a molecular weight of 529.65 g/mol, XLogP of 3.60, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[7-(diethylamino)-4-methyl-2-oxochromen-3-yl]ethyl]-8-imidazo[1,2-a]pyrazin-8-yl-1,3,8-triazaspiro[4.5]decan-2-one is sourced from PubChem (CID 164611048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).