4-[[(3aR,9R,9aS)-4-(3-pyridazin-4-ylbenzoyl)-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]-cyclopropylamino]-4-oxobutanoic acid

C30H30N4O4 — CID 71139706

About 4-[[(3aR,9R,9aS)-4-(3-pyridazin-4-ylbenzoyl)-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]-cyclopropylamino]-4-oxobutanoic acid

4-[[(3aR,9R,9aS)-4-(3-pyridazin-4-ylbenzoyl)-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]-cyclopropylamino]-4-oxobutanoic acid (PubChem CID 71139706) has the molecular formula C30H30N4O4 and a molecular weight of 510.59 g/mol. Its IUPAC name is 4-[[(3aR,9R,9aS)-4-(3-pyridazin-4-ylbenzoyl)-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]-cyclopropylamino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 4-[[(3aR,9R,9aS)-4-(3-pyridazin-4-ylbenzoyl)-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]-cyclopropylamino]-4-oxobutanoic acid
• PubChem CID: 71139706
• Molecular Formula: C30H30N4O4
• Molecular Weight: 510.59 g/mol
• Exact Mass: 510.23
• IUPAC Name: 4-[[(3aR,9R,9aS)-4-(3-pyridazin-4-ylbenzoyl)-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]-cyclopropylamino]-4-oxobutanoic acid
• SMILES: O=C(O)CCC(=O)N(C1CC1)[C@H]1c2ccccc2N(C(=O)c2cccc(-c3ccnnc3)c2)[C@@H]2CCC[C@@H]21
• InChI: InChI=1S/C30H30N4O4/c35-27(13-14-28(36)37)33(22-11-12-22)29-23-7-1-2-9-25(23)34(26-10-4-8-24(26)29)30(38)20-6-3-5-19(17-20)21-15-16-31-32-18-21/h1-3,5-7,9,15-18,22,24,26,29H,4,8,10-14H2,(H,36,37)/t24-,26+,29-/m0/s1
• InChIKey: AICGEXAEQXGRIH-JDBUMTGOSA-N
• XLogP: 4.87
• TPSA: 103.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.59
LogP ≤ 5	4.87
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-[[(3aR,9R,9aS)-4-(3-pyridazin-4-ylbenzoyl)-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]-cyclopropylamino]-4-oxobutanoic acid?

The IUPAC name of 4-[[(3aR,9R,9aS)-4-(3-pyridazin-4-ylbenzoyl)-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]-cyclopropylamino]-4-oxobutanoic acid (CID 71139706) is 4-[[(3aR,9R,9aS)-4-(3-pyridazin-4-ylbenzoyl)-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]-cyclopropylamino]-4-oxobutanoic acid.

What is the SMILES notation for 4-[[(3aR,9R,9aS)-4-(3-pyridazin-4-ylbenzoyl)-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]-cyclopropylamino]-4-oxobutanoic acid?

The canonical SMILES for 4-[[(3aR,9R,9aS)-4-(3-pyridazin-4-ylbenzoyl)-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]-cyclopropylamino]-4-oxobutanoic acid is O=C(O)CCC(=O)N(C1CC1)[C@H]1c2ccccc2N(C(=O)c2cccc(-c3ccnnc3)c2)[C@@H]2CCC[C@@H]21.

What is the InChIKey of 4-[[(3aR,9R,9aS)-4-(3-pyridazin-4-ylbenzoyl)-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]-cyclopropylamino]-4-oxobutanoic acid?

The InChIKey is AICGEXAEQXGRIH-JDBUMTGOSA-N. The full InChI is InChI=1S/C30H30N4O4/c35-27(13-14-28(36)37)33(22-11-12-22)29-23-7-1-2-9-25(23)34(26-10-4-8-24(26)29)30(38)20-6-3-5-19(17-20)21-15-16-31-32-18-21/h1-3,5-7,9,15-18,22,24,26,29H,4,8,10-14H2,(H,36,37)/t24-,26+,29-/m0/s1.

What are the key properties of 4-[[(3aR,9R,9aS)-4-(3-pyridazin-4-ylbenzoyl)-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]-cyclopropylamino]-4-oxobutanoic acid?

4-[[(3aR,9R,9aS)-4-(3-pyridazin-4-ylbenzoyl)-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]-cyclopropylamino]-4-oxobutanoic acid has a molecular weight of 510.59 g/mol, XLogP of 4.87, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(3aR,9R,9aS)-4-(3-pyridazin-4-ylbenzoyl)-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]-cyclopropylamino]-4-oxobutanoic acid is sourced from PubChem (CID 71139706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).