8-[2-chloro-3-[1-[[3-chloro-5-(1,3-dioxolan-2-yl)-6-methoxy-2-pyridinyl]methyl]-2,3-dihydro-1H-inden-4-yl]phenyl]-4-oxopyrido[1,2-a]pyrimidine-3-carbaldehyde

C34H27Cl2N3O5 — CID 166693271

About 8-[2-chloro-3-[1-[[3-chloro-5-(1,3-dioxolan-2-yl)-6-methoxy-2-pyridinyl]methyl]-2,3-dihydro-1H-inden-4-yl]phenyl]-4-oxopyrido[1,2-a]pyrimidine-3-carbaldehyde

8-[2-chloro-3-[1-[[3-chloro-5-(1,3-dioxolan-2-yl)-6-methoxy-2-pyridinyl]methyl]-2,3-dihydro-1H-inden-4-yl]phenyl]-4-oxopyrido[1,2-a]pyrimidine-3-carbaldehyde (PubChem CID 166693271) has the molecular formula C34H27Cl2N3O5 and a molecular weight of 628.51 g/mol. Its IUPAC name is 8-[2-chloro-3-[1-[[3-chloro-5-(1,3-dioxolan-2-yl)-6-methoxy-2-pyridinyl]methyl]-2,3-dihydro-1H-inden-4-yl]phenyl]-4-oxopyrido[1,2-a]pyrimidine-3-carbaldehyde.

Molecular Properties

• Compound Name: 8-[2-chloro-3-[1-[[3-chloro-5-(1,3-dioxolan-2-yl)-6-methoxy-2-pyridinyl]methyl]-2,3-dihydro-1H-inden-4-yl]phenyl]-4-oxopyrido[1,2-a]pyrimidine-3-carbaldehyde
• PubChem CID: 166693271
• Molecular Formula: C34H27Cl2N3O5
• Molecular Weight: 628.51 g/mol
• Exact Mass: 627.13
• IUPAC Name: 8-[2-chloro-3-[1-[[3-chloro-5-(1,3-dioxolan-2-yl)-6-methoxy-2-pyridinyl]methyl]-2,3-dihydro-1H-inden-4-yl]phenyl]-4-oxopyrido[1,2-a]pyrimidine-3-carbaldehyde
• SMILES: COc1nc(CC2CCc3c(-c4cccc(-c5ccn6c(=O)c(C=O)cnc6c5)c4Cl)cccc32)c(Cl)cc1C1OCCO1
• InChI: InChI=1S/C34H27Cl2N3O5/c1-42-32-27(34-43-12-13-44-34)16-28(35)29(38-32)14-19-8-9-25-22(19)4-2-6-24(25)26-7-3-5-23(31(26)36)20-10-11-39-30(15-20)37-17-21(18-40)33(39)41/h2-7,10-11,15-19,34H,8-9,12-14H2,1H3
• InChIKey: WPFZTKXUNPNUMW-UHFFFAOYSA-N
• XLogP: 6.87
• TPSA: 92.02 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	628.51
LogP ≤ 5	6.87
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 8-[2-chloro-3-[1-[[3-chloro-5-(1,3-dioxolan-2-yl)-6-methoxy-2-pyridinyl]methyl]-2,3-dihydro-1H-inden-4-yl]phenyl]-4-oxopyrido[1,2-a]pyrimidine-3-carbaldehyde?

The IUPAC name of 8-[2-chloro-3-[1-[[3-chloro-5-(1,3-dioxolan-2-yl)-6-methoxy-2-pyridinyl]methyl]-2,3-dihydro-1H-inden-4-yl]phenyl]-4-oxopyrido[1,2-a]pyrimidine-3-carbaldehyde (CID 166693271) is 8-[2-chloro-3-[1-[[3-chloro-5-(1,3-dioxolan-2-yl)-6-methoxy-2-pyridinyl]methyl]-2,3-dihydro-1H-inden-4-yl]phenyl]-4-oxopyrido[1,2-a]pyrimidine-3-carbaldehyde.

What is the SMILES notation for 8-[2-chloro-3-[1-[[3-chloro-5-(1,3-dioxolan-2-yl)-6-methoxy-2-pyridinyl]methyl]-2,3-dihydro-1H-inden-4-yl]phenyl]-4-oxopyrido[1,2-a]pyrimidine-3-carbaldehyde?

The canonical SMILES for 8-[2-chloro-3-[1-[[3-chloro-5-(1,3-dioxolan-2-yl)-6-methoxy-2-pyridinyl]methyl]-2,3-dihydro-1H-inden-4-yl]phenyl]-4-oxopyrido[1,2-a]pyrimidine-3-carbaldehyde is COc1nc(CC2CCc3c(-c4cccc(-c5ccn6c(=O)c(C=O)cnc6c5)c4Cl)cccc32)c(Cl)cc1C1OCCO1.

What is the InChIKey of 8-[2-chloro-3-[1-[[3-chloro-5-(1,3-dioxolan-2-yl)-6-methoxy-2-pyridinyl]methyl]-2,3-dihydro-1H-inden-4-yl]phenyl]-4-oxopyrido[1,2-a]pyrimidine-3-carbaldehyde?

The InChIKey is WPFZTKXUNPNUMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H27Cl2N3O5/c1-42-32-27(34-43-12-13-44-34)16-28(35)29(38-32)14-19-8-9-25-22(19)4-2-6-24(25)26-7-3-5-23(31(26)36)20-10-11-39-30(15-20)37-17-21(18-40)33(39)41/h2-7,10-11,15-19,34H,8-9,12-14H2,1H3.

What are the key properties of 8-[2-chloro-3-[1-[[3-chloro-5-(1,3-dioxolan-2-yl)-6-methoxy-2-pyridinyl]methyl]-2,3-dihydro-1H-inden-4-yl]phenyl]-4-oxopyrido[1,2-a]pyrimidine-3-carbaldehyde?

8-[2-chloro-3-[1-[[3-chloro-5-(1,3-dioxolan-2-yl)-6-methoxy-2-pyridinyl]methyl]-2,3-dihydro-1H-inden-4-yl]phenyl]-4-oxopyrido[1,2-a]pyrimidine-3-carbaldehyde has a molecular weight of 628.51 g/mol, XLogP of 6.87, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[2-chloro-3-[1-[[3-chloro-5-(1,3-dioxolan-2-yl)-6-methoxy-2-pyridinyl]methyl]-2,3-dihydro-1H-inden-4-yl]phenyl]-4-oxopyrido[1,2-a]pyrimidine-3-carbaldehyde is sourced from PubChem (CID 166693271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).