4-[[1-[6-(5,6,9,9-tetramethyl-5,6,7,8-tetrahydrobenzo[7]annulen-2-yl)-2-pyridinyl]pyrrolidin-3-yl]amino]butan-1-ol

C28H41N3O — CID 123835102

About 4-[[1-[6-(5,6,9,9-tetramethyl-5,6,7,8-tetrahydrobenzo[7]annulen-2-yl)-2-pyridinyl]pyrrolidin-3-yl]amino]butan-1-ol

4-[[1-[6-(5,6,9,9-tetramethyl-5,6,7,8-tetrahydrobenzo[7]annulen-2-yl)-2-pyridinyl]pyrrolidin-3-yl]amino]butan-1-ol (PubChem CID 123835102) has the molecular formula C28H41N3O and a molecular weight of 435.66 g/mol. Its IUPAC name is 4-[[1-[6-(5,6,9,9-tetramethyl-5,6,7,8-tetrahydrobenzo[7]annulen-2-yl)-2-pyridinyl]pyrrolidin-3-yl]amino]butan-1-ol.

Molecular Properties

• Compound Name: 4-[[1-[6-(5,6,9,9-tetramethyl-5,6,7,8-tetrahydrobenzo[7]annulen-2-yl)-2-pyridinyl]pyrrolidin-3-yl]amino]butan-1-ol
• PubChem CID: 123835102
• Molecular Formula: C28H41N3O
• Molecular Weight: 435.66 g/mol
• Exact Mass: 435.32
• IUPAC Name: 4-[[1-[6-(5,6,9,9-tetramethyl-5,6,7,8-tetrahydrobenzo[7]annulen-2-yl)-2-pyridinyl]pyrrolidin-3-yl]amino]butan-1-ol
• SMILES: CC1CCC(C)(C)c2cc(-c3cccc(N4CCC(NCCCCO)C4)n3)ccc2C1C
• InChI: InChI=1S/C28H41N3O/c1-20-12-14-28(3,4)25-18-22(10-11-24(25)21(20)2)26-8-7-9-27(30-26)31-16-13-23(19-31)29-15-5-6-17-32/h7-11,18,20-21,23,29,32H,5-6,12-17,19H2,1-4H3
• InChIKey: MUXBJLWQVNGREE-UHFFFAOYSA-N
• XLogP: 5.50
• TPSA: 48.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	435.66
LogP ≤ 5	5.50
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[[1-[6-(5,6,9,9-tetramethyl-5,6,7,8-tetrahydrobenzo[7]annulen-2-yl)-2-pyridinyl]pyrrolidin-3-yl]amino]butan-1-ol?

The IUPAC name of 4-[[1-[6-(5,6,9,9-tetramethyl-5,6,7,8-tetrahydrobenzo[7]annulen-2-yl)-2-pyridinyl]pyrrolidin-3-yl]amino]butan-1-ol (CID 123835102) is 4-[[1-[6-(5,6,9,9-tetramethyl-5,6,7,8-tetrahydrobenzo[7]annulen-2-yl)-2-pyridinyl]pyrrolidin-3-yl]amino]butan-1-ol.

What is the SMILES notation for 4-[[1-[6-(5,6,9,9-tetramethyl-5,6,7,8-tetrahydrobenzo[7]annulen-2-yl)-2-pyridinyl]pyrrolidin-3-yl]amino]butan-1-ol?

The canonical SMILES for 4-[[1-[6-(5,6,9,9-tetramethyl-5,6,7,8-tetrahydrobenzo[7]annulen-2-yl)-2-pyridinyl]pyrrolidin-3-yl]amino]butan-1-ol is CC1CCC(C)(C)c2cc(-c3cccc(N4CCC(NCCCCO)C4)n3)ccc2C1C.

What is the InChIKey of 4-[[1-[6-(5,6,9,9-tetramethyl-5,6,7,8-tetrahydrobenzo[7]annulen-2-yl)-2-pyridinyl]pyrrolidin-3-yl]amino]butan-1-ol?

The InChIKey is MUXBJLWQVNGREE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H41N3O/c1-20-12-14-28(3,4)25-18-22(10-11-24(25)21(20)2)26-8-7-9-27(30-26)31-16-13-23(19-31)29-15-5-6-17-32/h7-11,18,20-21,23,29,32H,5-6,12-17,19H2,1-4H3.

What are the key properties of 4-[[1-[6-(5,6,9,9-tetramethyl-5,6,7,8-tetrahydrobenzo[7]annulen-2-yl)-2-pyridinyl]pyrrolidin-3-yl]amino]butan-1-ol?

4-[[1-[6-(5,6,9,9-tetramethyl-5,6,7,8-tetrahydrobenzo[7]annulen-2-yl)-2-pyridinyl]pyrrolidin-3-yl]amino]butan-1-ol has a molecular weight of 435.66 g/mol, XLogP of 5.50, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[1-[6-(5,6,9,9-tetramethyl-5,6,7,8-tetrahydrobenzo[7]annulen-2-yl)-2-pyridinyl]pyrrolidin-3-yl]amino]butan-1-ol is sourced from PubChem (CID 123835102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).