5-[[[6-(1-amino-6,6-dichloro-5-phenylcyclohexa-2,4-dien-1-yl)-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one

C24H26Cl2N4O2 — CID 175324827

About 5-[[[6-(1-amino-6,6-dichloro-5-phenylcyclohexa-2,4-dien-1-yl)-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one

5-[[[6-(1-amino-6,6-dichloro-5-phenylcyclohexa-2,4-dien-1-yl)-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one (PubChem CID 175324827) has the molecular formula C24H26Cl2N4O2 and a molecular weight of 473.40 g/mol. Its IUPAC name is 5-[[[6-(1-amino-6,6-dichloro-5-phenylcyclohexa-2,4-dien-1-yl)-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one.

Molecular Properties

• Compound Name: 5-[[[6-(1-amino-6,6-dichloro-5-phenylcyclohexa-2,4-dien-1-yl)-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one
• PubChem CID: 175324827
• Molecular Formula: C24H26Cl2N4O2
• Molecular Weight: 473.40 g/mol
• Exact Mass: 472.14
• IUPAC Name: 5-[[[6-(1-amino-6,6-dichloro-5-phenylcyclohexa-2,4-dien-1-yl)-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one
• SMILES: COc1nc(C2(N)C=CC=C(c3ccccc3)C2(Cl)Cl)ccc1CNCC1CCC(=O)N1
• InChI: InChI=1S/C24H26Cl2N4O2/c1-32-22-17(14-28-15-18-10-12-21(31)29-18)9-11-20(30-22)23(27)13-5-8-19(24(23,25)26)16-6-3-2-4-7-16/h2-9,11,13,18,28H,10,12,14-15,27H2,1H3,(H,29,31)
• InChIKey: HPQQZJXOEJWBPZ-UHFFFAOYSA-N
• XLogP: 3.44
• TPSA: 89.27 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	473.40
LogP ≤ 5	3.44
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[[[6-(1-amino-6,6-dichloro-5-phenylcyclohexa-2,4-dien-1-yl)-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one?

The IUPAC name of 5-[[[6-(1-amino-6,6-dichloro-5-phenylcyclohexa-2,4-dien-1-yl)-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one (CID 175324827) is 5-[[[6-(1-amino-6,6-dichloro-5-phenylcyclohexa-2,4-dien-1-yl)-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one.

What is the SMILES notation for 5-[[[6-(1-amino-6,6-dichloro-5-phenylcyclohexa-2,4-dien-1-yl)-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one?

The canonical SMILES for 5-[[[6-(1-amino-6,6-dichloro-5-phenylcyclohexa-2,4-dien-1-yl)-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one is COc1nc(C2(N)C=CC=C(c3ccccc3)C2(Cl)Cl)ccc1CNCC1CCC(=O)N1.

What is the InChIKey of 5-[[[6-(1-amino-6,6-dichloro-5-phenylcyclohexa-2,4-dien-1-yl)-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one?

The InChIKey is HPQQZJXOEJWBPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26Cl2N4O2/c1-32-22-17(14-28-15-18-10-12-21(31)29-18)9-11-20(30-22)23(27)13-5-8-19(24(23,25)26)16-6-3-2-4-7-16/h2-9,11,13,18,28H,10,12,14-15,27H2,1H3,(H,29,31).

What are the key properties of 5-[[[6-(1-amino-6,6-dichloro-5-phenylcyclohexa-2,4-dien-1-yl)-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one?

5-[[[6-(1-amino-6,6-dichloro-5-phenylcyclohexa-2,4-dien-1-yl)-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one has a molecular weight of 473.40 g/mol, XLogP of 3.44, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[[6-(1-amino-6,6-dichloro-5-phenylcyclohexa-2,4-dien-1-yl)-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one is sourced from PubChem (CID 175324827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).