6-[2-amino-5-[(3,5-dichloro-4-pyridinyl)methoxy]benzenecarboximidoyl]spiro[3H-chromene-2,4'-piperidine]-4-one

C26H24Cl2N4O3 — CID 166462441

About 6-[2-amino-5-[(3,5-dichloro-4-pyridinyl)methoxy]benzenecarboximidoyl]spiro[3H-chromene-2,4'-piperidine]-4-one

6-[2-amino-5-[(3,5-dichloro-4-pyridinyl)methoxy]benzenecarboximidoyl]spiro[3H-chromene-2,4'-piperidine]-4-one (PubChem CID 166462441) has the molecular formula C26H24Cl2N4O3 and a molecular weight of 511.41 g/mol. Its IUPAC name is 6-[2-amino-5-[(3,5-dichloro-4-pyridinyl)methoxy]benzenecarboximidoyl]spiro[3H-chromene-2,4'-piperidine]-4-one.

Molecular Properties

• Compound Name: 6-[2-amino-5-[(3,5-dichloro-4-pyridinyl)methoxy]benzenecarboximidoyl]spiro[3H-chromene-2,4'-piperidine]-4-one
• PubChem CID: 166462441
• Molecular Formula: C26H24Cl2N4O3
• Molecular Weight: 511.41 g/mol
• Exact Mass: 510.12
• IUPAC Name: 6-[2-amino-5-[(3,5-dichloro-4-pyridinyl)methoxy]benzenecarboximidoyl]spiro[3H-chromene-2,4'-piperidine]-4-one
• SMILES: [H]/N=C(\c1ccc2c(c1)C(=O)CC1(CCNCC1)O2)c1cc(OCc2c(Cl)cncc2Cl)ccc1N
• InChI: InChI=1S/C26H24Cl2N4O3/c27-20-12-32-13-21(28)19(20)14-34-16-2-3-22(29)17(10-16)25(30)15-1-4-24-18(9-15)23(33)11-26(35-24)5-7-31-8-6-26/h1-4,9-10,12-13,30-31H,5-8,11,14,29H2/b30-25+
• InChIKey: IWTVUKFOENWXQN-QCWLDUFUSA-N
• XLogP: 5.05
• TPSA: 110.32 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	511.41
LogP ≤ 5	5.05
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[2-amino-5-[(3,5-dichloro-4-pyridinyl)methoxy]benzenecarboximidoyl]spiro[3H-chromene-2,4'-piperidine]-4-one?

The IUPAC name of 6-[2-amino-5-[(3,5-dichloro-4-pyridinyl)methoxy]benzenecarboximidoyl]spiro[3H-chromene-2,4'-piperidine]-4-one (CID 166462441) is 6-[2-amino-5-[(3,5-dichloro-4-pyridinyl)methoxy]benzenecarboximidoyl]spiro[3H-chromene-2,4'-piperidine]-4-one.

What is the SMILES notation for 6-[2-amino-5-[(3,5-dichloro-4-pyridinyl)methoxy]benzenecarboximidoyl]spiro[3H-chromene-2,4'-piperidine]-4-one?

The canonical SMILES for 6-[2-amino-5-[(3,5-dichloro-4-pyridinyl)methoxy]benzenecarboximidoyl]spiro[3H-chromene-2,4'-piperidine]-4-one is [H]/N=C(\c1ccc2c(c1)C(=O)CC1(CCNCC1)O2)c1cc(OCc2c(Cl)cncc2Cl)ccc1N.

What is the InChIKey of 6-[2-amino-5-[(3,5-dichloro-4-pyridinyl)methoxy]benzenecarboximidoyl]spiro[3H-chromene-2,4'-piperidine]-4-one?

The InChIKey is IWTVUKFOENWXQN-QCWLDUFUSA-N. The full InChI is InChI=1S/C26H24Cl2N4O3/c27-20-12-32-13-21(28)19(20)14-34-16-2-3-22(29)17(10-16)25(30)15-1-4-24-18(9-15)23(33)11-26(35-24)5-7-31-8-6-26/h1-4,9-10,12-13,30-31H,5-8,11,14,29H2/b30-25+.

What are the key properties of 6-[2-amino-5-[(3,5-dichloro-4-pyridinyl)methoxy]benzenecarboximidoyl]spiro[3H-chromene-2,4'-piperidine]-4-one?

6-[2-amino-5-[(3,5-dichloro-4-pyridinyl)methoxy]benzenecarboximidoyl]spiro[3H-chromene-2,4'-piperidine]-4-one has a molecular weight of 511.41 g/mol, XLogP of 5.05, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[2-amino-5-[(3,5-dichloro-4-pyridinyl)methoxy]benzenecarboximidoyl]spiro[3H-chromene-2,4'-piperidine]-4-one is sourced from PubChem (CID 166462441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).