9-[3,5-di(propan-2-yl)-4-pyridinyl]-5,6-diethyl-6,7-dimethyl-5-propyl-6aH-purino[7,8-a]quinoline

C33H45N5 — CID 123766754

About 9-[3,5-di(propan-2-yl)-4-pyridinyl]-5,6-diethyl-6,7-dimethyl-5-propyl-6aH-purino[7,8-a]quinoline

9-[3,5-di(propan-2-yl)-4-pyridinyl]-5,6-diethyl-6,7-dimethyl-5-propyl-6aH-purino[7,8-a]quinoline (PubChem CID 123766754) has the molecular formula C33H45N5 and a molecular weight of 511.76 g/mol. Its IUPAC name is 9-[3,5-di(propan-2-yl)-4-pyridinyl]-5,6-diethyl-6,7-dimethyl-5-propyl-6aH-purino[7,8-a]quinoline.

Molecular Properties

• Compound Name: 9-[3,5-di(propan-2-yl)-4-pyridinyl]-5,6-diethyl-6,7-dimethyl-5-propyl-6aH-purino[7,8-a]quinoline
• PubChem CID: 123766754
• Molecular Formula: C33H45N5
• Molecular Weight: 511.76 g/mol
• Exact Mass: 511.37
• IUPAC Name: 9-[3,5-di(propan-2-yl)-4-pyridinyl]-5,6-diethyl-6,7-dimethyl-5-propyl-6aH-purino[7,8-a]quinoline
• SMILES: CCCC1(CC)c2ccccc2N2c3cnc(-c4c(C(C)C)cncc4C(C)C)nc3N(C)C2C1(C)CC
• InChI: InChI=1S/C33H45N5/c1-10-17-33(12-3)25-15-13-14-16-26(25)38-27-20-35-29(36-30(27)37(9)31(38)32(33,8)11-2)28-23(21(4)5)18-34-19-24(28)22(6)7/h13-16,18-22,31H,10-12,17H2,1-9H3
• InChIKey: JGVKUSRJQFTDRN-UHFFFAOYSA-N
• XLogP: 8.58
• TPSA: 45.15 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	511.76
LogP ≤ 5	8.58
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 9-[3,5-di(propan-2-yl)-4-pyridinyl]-5,6-diethyl-6,7-dimethyl-5-propyl-6aH-purino[7,8-a]quinoline?

The IUPAC name of 9-[3,5-di(propan-2-yl)-4-pyridinyl]-5,6-diethyl-6,7-dimethyl-5-propyl-6aH-purino[7,8-a]quinoline (CID 123766754) is 9-[3,5-di(propan-2-yl)-4-pyridinyl]-5,6-diethyl-6,7-dimethyl-5-propyl-6aH-purino[7,8-a]quinoline.

What is the SMILES notation for 9-[3,5-di(propan-2-yl)-4-pyridinyl]-5,6-diethyl-6,7-dimethyl-5-propyl-6aH-purino[7,8-a]quinoline?

The canonical SMILES for 9-[3,5-di(propan-2-yl)-4-pyridinyl]-5,6-diethyl-6,7-dimethyl-5-propyl-6aH-purino[7,8-a]quinoline is CCCC1(CC)c2ccccc2N2c3cnc(-c4c(C(C)C)cncc4C(C)C)nc3N(C)C2C1(C)CC.

What is the InChIKey of 9-[3,5-di(propan-2-yl)-4-pyridinyl]-5,6-diethyl-6,7-dimethyl-5-propyl-6aH-purino[7,8-a]quinoline?

The InChIKey is JGVKUSRJQFTDRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H45N5/c1-10-17-33(12-3)25-15-13-14-16-26(25)38-27-20-35-29(36-30(27)37(9)31(38)32(33,8)11-2)28-23(21(4)5)18-34-19-24(28)22(6)7/h13-16,18-22,31H,10-12,17H2,1-9H3.

What are the key properties of 9-[3,5-di(propan-2-yl)-4-pyridinyl]-5,6-diethyl-6,7-dimethyl-5-propyl-6aH-purino[7,8-a]quinoline?

9-[3,5-di(propan-2-yl)-4-pyridinyl]-5,6-diethyl-6,7-dimethyl-5-propyl-6aH-purino[7,8-a]quinoline has a molecular weight of 511.76 g/mol, XLogP of 8.58, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[3,5-di(propan-2-yl)-4-pyridinyl]-5,6-diethyl-6,7-dimethyl-5-propyl-6aH-purino[7,8-a]quinoline is sourced from PubChem (CID 123766754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).