(2Z)-1-acetyl-2-[[6-[4-(oxetan-3-yl)piperazine-1-carbonyl]-4-quinolin-4-ylquinolin-2-yl]methylidene]indol-3-one

C37H31N5O4 — CID 177077711

About (2Z)-1-acetyl-2-[[6-[4-(oxetan-3-yl)piperazine-1-carbonyl]-4-quinolin-4-ylquinolin-2-yl]methylidene]indol-3-one

(2Z)-1-acetyl-2-[[6-[4-(oxetan-3-yl)piperazine-1-carbonyl]-4-quinolin-4-ylquinolin-2-yl]methylidene]indol-3-one (PubChem CID 177077711) has the molecular formula C37H31N5O4 and a molecular weight of 609.69 g/mol. Its IUPAC name is (2Z)-1-acetyl-2-[[6-[4-(oxetan-3-yl)piperazine-1-carbonyl]-4-quinolin-4-ylquinolin-2-yl]methylidene]indol-3-one.

Molecular Properties

• Compound Name: (2Z)-1-acetyl-2-[[6-[4-(oxetan-3-yl)piperazine-1-carbonyl]-4-quinolin-4-ylquinolin-2-yl]methylidene]indol-3-one
• PubChem CID: 177077711
• Molecular Formula: C37H31N5O4
• Molecular Weight: 609.69 g/mol
• Exact Mass: 609.24
• IUPAC Name: (2Z)-1-acetyl-2-[[6-[4-(oxetan-3-yl)piperazine-1-carbonyl]-4-quinolin-4-ylquinolin-2-yl]methylidene]indol-3-one
• SMILES: CC(=O)N1/C(=C\c2cc(-c3ccnc4ccccc34)c3cc(C(=O)N4CCN(C5COC5)CC4)ccc3n2)C(=O)c2ccccc21
• InChI: InChI=1S/C37H31N5O4/c1-23(43)42-34-9-5-3-7-29(34)36(44)35(42)20-25-19-30(27-12-13-38-32-8-4-2-6-28(27)32)31-18-24(10-11-33(31)39-25)37(45)41-16-14-40(15-17-41)26-21-46-22-26/h2-13,18-20,26H,14-17,21-22H2,1H3/b35-20-
• InChIKey: MDLRVNZIOABZRG-OJYCWLPVSA-N
• XLogP: 5.20
• TPSA: 95.94 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	609.69
LogP ≤ 5	5.20
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2Z)-1-acetyl-2-[[6-[4-(oxetan-3-yl)piperazine-1-carbonyl]-4-quinolin-4-ylquinolin-2-yl]methylidene]indol-3-one?

The IUPAC name of (2Z)-1-acetyl-2-[[6-[4-(oxetan-3-yl)piperazine-1-carbonyl]-4-quinolin-4-ylquinolin-2-yl]methylidene]indol-3-one (CID 177077711) is (2Z)-1-acetyl-2-[[6-[4-(oxetan-3-yl)piperazine-1-carbonyl]-4-quinolin-4-ylquinolin-2-yl]methylidene]indol-3-one.

What is the SMILES notation for (2Z)-1-acetyl-2-[[6-[4-(oxetan-3-yl)piperazine-1-carbonyl]-4-quinolin-4-ylquinolin-2-yl]methylidene]indol-3-one?

The canonical SMILES for (2Z)-1-acetyl-2-[[6-[4-(oxetan-3-yl)piperazine-1-carbonyl]-4-quinolin-4-ylquinolin-2-yl]methylidene]indol-3-one is CC(=O)N1/C(=C\c2cc(-c3ccnc4ccccc34)c3cc(C(=O)N4CCN(C5COC5)CC4)ccc3n2)C(=O)c2ccccc21.

What is the InChIKey of (2Z)-1-acetyl-2-[[6-[4-(oxetan-3-yl)piperazine-1-carbonyl]-4-quinolin-4-ylquinolin-2-yl]methylidene]indol-3-one?

The InChIKey is MDLRVNZIOABZRG-OJYCWLPVSA-N. The full InChI is InChI=1S/C37H31N5O4/c1-23(43)42-34-9-5-3-7-29(34)36(44)35(42)20-25-19-30(27-12-13-38-32-8-4-2-6-28(27)32)31-18-24(10-11-33(31)39-25)37(45)41-16-14-40(15-17-41)26-21-46-22-26/h2-13,18-20,26H,14-17,21-22H2,1H3/b35-20-.

What are the key properties of (2Z)-1-acetyl-2-[[6-[4-(oxetan-3-yl)piperazine-1-carbonyl]-4-quinolin-4-ylquinolin-2-yl]methylidene]indol-3-one?

(2Z)-1-acetyl-2-[[6-[4-(oxetan-3-yl)piperazine-1-carbonyl]-4-quinolin-4-ylquinolin-2-yl]methylidene]indol-3-one has a molecular weight of 609.69 g/mol, XLogP of 5.20, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2Z)-1-acetyl-2-[[6-[4-(oxetan-3-yl)piperazine-1-carbonyl]-4-quinolin-4-ylquinolin-2-yl]methylidene]indol-3-one is sourced from PubChem (CID 177077711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).