4-N-[(1S,5R)-8-(5-acetyl-2-pyridinyl)-8-azabicyclo[3.2.1]octan-3-yl]-2-[3-(propan-2-ylamino)propylamino]benzene-1,4-dicarboxamide

C28H38N6O3 — CID 67404176

About 4-N-[(1S,5R)-8-(5-acetyl-2-pyridinyl)-8-azabicyclo[3.2.1]octan-3-yl]-2-[3-(propan-2-ylamino)propylamino]benzene-1,4-dicarboxamide

4-N-[(1S,5R)-8-(5-acetyl-2-pyridinyl)-8-azabicyclo[3.2.1]octan-3-yl]-2-[3-(propan-2-ylamino)propylamino]benzene-1,4-dicarboxamide (PubChem CID 67404176) has the molecular formula C28H38N6O3 and a molecular weight of 506.65 g/mol. Its IUPAC name is 4-N-[(1S,5R)-8-(5-acetyl-2-pyridinyl)-8-azabicyclo[3.2.1]octan-3-yl]-2-[3-(propan-2-ylamino)propylamino]benzene-1,4-dicarboxamide.

Molecular Properties

• Compound Name: 4-N-[(1S,5R)-8-(5-acetyl-2-pyridinyl)-8-azabicyclo[3.2.1]octan-3-yl]-2-[3-(propan-2-ylamino)propylamino]benzene-1,4-dicarboxamide
• PubChem CID: 67404176
• Molecular Formula: C28H38N6O3
• Molecular Weight: 506.65 g/mol
• Exact Mass: 506.30
• IUPAC Name: 4-N-[(1S,5R)-8-(5-acetyl-2-pyridinyl)-8-azabicyclo[3.2.1]octan-3-yl]-2-[3-(propan-2-ylamino)propylamino]benzene-1,4-dicarboxamide
• SMILES: CC(=O)c1ccc(N2[C@@H]3CC[C@H]2CC(NC(=O)c2ccc(C(N)=O)c(NCCCNC(C)C)c2)C3)nc1
• InChI: InChI=1S/C28H38N6O3/c1-17(2)30-11-4-12-31-25-13-19(5-9-24(25)27(29)36)28(37)33-21-14-22-7-8-23(15-21)34(22)26-10-6-20(16-32-26)18(3)35/h5-6,9-10,13,16-17,21-23,30-31H,4,7-8,11-12,14-15H2,1-3H3,(H2,29,36)(H,33,37)/t21?,22-,23+
• InChIKey: CQAQCPWXXXPMIO-NOTZXAQLSA-N
• XLogP: 3.11
• TPSA: 129.45 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.65
LogP ≤ 5	3.11
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-N-[(1S,5R)-8-(5-acetyl-2-pyridinyl)-8-azabicyclo[3.2.1]octan-3-yl]-2-[3-(propan-2-ylamino)propylamino]benzene-1,4-dicarboxamide?

The IUPAC name of 4-N-[(1S,5R)-8-(5-acetyl-2-pyridinyl)-8-azabicyclo[3.2.1]octan-3-yl]-2-[3-(propan-2-ylamino)propylamino]benzene-1,4-dicarboxamide (CID 67404176) is 4-N-[(1S,5R)-8-(5-acetyl-2-pyridinyl)-8-azabicyclo[3.2.1]octan-3-yl]-2-[3-(propan-2-ylamino)propylamino]benzene-1,4-dicarboxamide.

What is the SMILES notation for 4-N-[(1S,5R)-8-(5-acetyl-2-pyridinyl)-8-azabicyclo[3.2.1]octan-3-yl]-2-[3-(propan-2-ylamino)propylamino]benzene-1,4-dicarboxamide?

The canonical SMILES for 4-N-[(1S,5R)-8-(5-acetyl-2-pyridinyl)-8-azabicyclo[3.2.1]octan-3-yl]-2-[3-(propan-2-ylamino)propylamino]benzene-1,4-dicarboxamide is CC(=O)c1ccc(N2[C@@H]3CC[C@H]2CC(NC(=O)c2ccc(C(N)=O)c(NCCCNC(C)C)c2)C3)nc1.

What is the InChIKey of 4-N-[(1S,5R)-8-(5-acetyl-2-pyridinyl)-8-azabicyclo[3.2.1]octan-3-yl]-2-[3-(propan-2-ylamino)propylamino]benzene-1,4-dicarboxamide?

The InChIKey is CQAQCPWXXXPMIO-NOTZXAQLSA-N. The full InChI is InChI=1S/C28H38N6O3/c1-17(2)30-11-4-12-31-25-13-19(5-9-24(25)27(29)36)28(37)33-21-14-22-7-8-23(15-21)34(22)26-10-6-20(16-32-26)18(3)35/h5-6,9-10,13,16-17,21-23,30-31H,4,7-8,11-12,14-15H2,1-3H3,(H2,29,36)(H,33,37)/t21?,22-,23+.

What are the key properties of 4-N-[(1S,5R)-8-(5-acetyl-2-pyridinyl)-8-azabicyclo[3.2.1]octan-3-yl]-2-[3-(propan-2-ylamino)propylamino]benzene-1,4-dicarboxamide?

4-N-[(1S,5R)-8-(5-acetyl-2-pyridinyl)-8-azabicyclo[3.2.1]octan-3-yl]-2-[3-(propan-2-ylamino)propylamino]benzene-1,4-dicarboxamide has a molecular weight of 506.65 g/mol, XLogP of 3.11, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-N-[(1S,5R)-8-(5-acetyl-2-pyridinyl)-8-azabicyclo[3.2.1]octan-3-yl]-2-[3-(propan-2-ylamino)propylamino]benzene-1,4-dicarboxamide is sourced from PubChem (CID 67404176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).