3-[2-[7-(diethylamino)-4-methyl-2-oxochromen-3-yl]ethyl]-8-(1H-pyrazolo[5,4-d]pyrimidin-4-yl)-1,3,8-triazaspiro[4.5]decan-2-one

C28H34N8O3 — CID 164618581

About 3-[2-[7-(diethylamino)-4-methyl-2-oxochromen-3-yl]ethyl]-8-(1H-pyrazolo[5,4-d]pyrimidin-4-yl)-1,3,8-triazaspiro[4.5]decan-2-one

3-[2-[7-(diethylamino)-4-methyl-2-oxochromen-3-yl]ethyl]-8-(1H-pyrazolo[5,4-d]pyrimidin-4-yl)-1,3,8-triazaspiro[4.5]decan-2-one (PubChem CID 164618581) has the molecular formula C28H34N8O3 and a molecular weight of 530.63 g/mol. Its IUPAC name is 3-[2-[7-(diethylamino)-4-methyl-2-oxochromen-3-yl]ethyl]-8-(1H-pyrazolo[5,4-d]pyrimidin-4-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-(1H-pyrazolo[5,4-d]pyrimidin-4-yl)-1,3,8-triazaspiro[4.5]decan-2-one
• PubChem CID: 164618581
• Molecular Formula: C28H34N8O3
• Molecular Weight: 530.63 g/mol
• Exact Mass: 530.28
• IUPAC Name: 3-[2-[7-(diethylamino)-4-methyl-2-oxochromen-3-yl]ethyl]-8-(1H-pyrazolo[5,4-d]pyrimidin-4-yl)-1,3,8-triazaspiro[4.5]decan-2-one
• SMILES: CCN(CC)c1ccc2c(C)c(CCN3CC4(CCN(c5ncnc6[nH]ncc56)CC4)NC3=O)c(=O)oc2c1
• InChI: InChI=1S/C28H34N8O3/c1-4-34(5-2)19-6-7-20-18(3)21(26(37)39-23(20)14-19)8-11-36-16-28(32-27(36)38)9-12-35(13-10-28)25-22-15-31-33-24(22)29-17-30-25/h6-7,14-15,17H,4-5,8-13,16H2,1-3H3,(H,32,38)(H,29,30,31,33)
• InChIKey: OYORIUJRLUULHG-UHFFFAOYSA-N
• XLogP: 3.22
• TPSA: 123.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.63
LogP ≤ 5	3.22
H-Bond Donors ≤ 5	2
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-(1H-pyrazolo[5,4-d]pyrimidin-4-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-(1H-pyrazolo[5,4-d]pyrimidin-4-yl)-1,3,8-triazaspiro[4.5]decan-2-one (CID 164618581) is 3-[2-[7-(diethylamino)-4-methyl-2-oxochromen-3-yl]ethyl]-8-(1H-pyrazolo[5,4-d]pyrimidin-4-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-(1H-pyrazolo[5,4-d]pyrimidin-4-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-(1H-pyrazolo[5,4-d]pyrimidin-4-yl)-1,3,8-triazaspiro[4.5]decan-2-one is CCN(CC)c1ccc2c(C)c(CCN3CC4(CCN(c5ncnc6[nH]ncc56)CC4)NC3=O)c(=O)oc2c1.

What is the InChIKey of 3-[2-[7-(diethylamino)-4-methyl-2-oxochromen-3-yl]ethyl]-8-(1H-pyrazolo[5,4-d]pyrimidin-4-yl)-1,3,8-triazaspiro[4.5]decan-2-one?

The InChIKey is OYORIUJRLUULHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N8O3/c1-4-34(5-2)19-6-7-20-18(3)21(26(37)39-23(20)14-19)8-11-36-16-28(32-27(36)38)9-12-35(13-10-28)25-22-15-31-33-24(22)29-17-30-25/h6-7,14-15,17H,4-5,8-13,16H2,1-3H3,(H,32,38)(H,29,30,31,33).

What are the key properties of 3-[2-[7-(diethylamino)-4-methyl-2-oxochromen-3-yl]ethyl]-8-(1H-pyrazolo[5,4-d]pyrimidin-4-yl)-1,3,8-triazaspiro[4.5]decan-2-one?

3-[2-[7-(diethylamino)-4-methyl-2-oxochromen-3-yl]ethyl]-8-(1H-pyrazolo[5,4-d]pyrimidin-4-yl)-1,3,8-triazaspiro[4.5]decan-2-one has a molecular weight of 530.63 g/mol, XLogP of 3.22, 7 rotatable bonds, 2 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-(1H-pyrazolo[5,4-d]pyrimidin-4-yl)-1,3,8-triazaspiro[4.5]decan-2-one is sourced from PubChem (CID 164618581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).