9-amino-2-[(3-chloro-4-methoxyphenyl)methyl]-5-(2-methoxy-3-pyridinyl)-1,3-dihydropyrrolo[3,4-b]quinoline-1-carbaldehyde

C26H23ClN4O3 — CID 174598089

About 9-amino-2-[(3-chloro-4-methoxyphenyl)methyl]-5-(2-methoxy-3-pyridinyl)-1,3-dihydropyrrolo[3,4-b]quinoline-1-carbaldehyde

9-amino-2-[(3-chloro-4-methoxyphenyl)methyl]-5-(2-methoxy-3-pyridinyl)-1,3-dihydropyrrolo[3,4-b]quinoline-1-carbaldehyde (PubChem CID 174598089) has the molecular formula C26H23ClN4O3 and a molecular weight of 474.95 g/mol. Its IUPAC name is 9-amino-2-[(3-chloro-4-methoxyphenyl)methyl]-5-(2-methoxy-3-pyridinyl)-1,3-dihydropyrrolo[3,4-b]quinoline-1-carbaldehyde.

Molecular Properties

• Compound Name: 9-amino-2-[(3-chloro-4-methoxyphenyl)methyl]-5-(2-methoxy-3-pyridinyl)-1,3-dihydropyrrolo[3,4-b]quinoline-1-carbaldehyde
• PubChem CID: 174598089
• Molecular Formula: C26H23ClN4O3
• Molecular Weight: 474.95 g/mol
• Exact Mass: 474.15
• IUPAC Name: 9-amino-2-[(3-chloro-4-methoxyphenyl)methyl]-5-(2-methoxy-3-pyridinyl)-1,3-dihydropyrrolo[3,4-b]quinoline-1-carbaldehyde
• SMILES: COc1ccc(CN2Cc3nc4c(-c5cccnc5OC)cccc4c(N)c3C2C=O)cc1Cl
• InChI: InChI=1S/C26H23ClN4O3/c1-33-22-9-8-15(11-19(22)27)12-31-13-20-23(21(31)14-32)24(28)18-6-3-5-16(25(18)30-20)17-7-4-10-29-26(17)34-2/h3-11,14,21H,12-13H2,1-2H3,(H2,28,30)
• InChIKey: DTOFYWSGJDGSAS-UHFFFAOYSA-N
• XLogP: 4.81
• TPSA: 90.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	474.95
LogP ≤ 5	4.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 9-amino-2-[(3-chloro-4-methoxyphenyl)methyl]-5-(2-methoxy-3-pyridinyl)-1,3-dihydropyrrolo[3,4-b]quinoline-1-carbaldehyde?

The IUPAC name of 9-amino-2-[(3-chloro-4-methoxyphenyl)methyl]-5-(2-methoxy-3-pyridinyl)-1,3-dihydropyrrolo[3,4-b]quinoline-1-carbaldehyde (CID 174598089) is 9-amino-2-[(3-chloro-4-methoxyphenyl)methyl]-5-(2-methoxy-3-pyridinyl)-1,3-dihydropyrrolo[3,4-b]quinoline-1-carbaldehyde.

What is the SMILES notation for 9-amino-2-[(3-chloro-4-methoxyphenyl)methyl]-5-(2-methoxy-3-pyridinyl)-1,3-dihydropyrrolo[3,4-b]quinoline-1-carbaldehyde?

The canonical SMILES for 9-amino-2-[(3-chloro-4-methoxyphenyl)methyl]-5-(2-methoxy-3-pyridinyl)-1,3-dihydropyrrolo[3,4-b]quinoline-1-carbaldehyde is COc1ccc(CN2Cc3nc4c(-c5cccnc5OC)cccc4c(N)c3C2C=O)cc1Cl.

What is the InChIKey of 9-amino-2-[(3-chloro-4-methoxyphenyl)methyl]-5-(2-methoxy-3-pyridinyl)-1,3-dihydropyrrolo[3,4-b]quinoline-1-carbaldehyde?

The InChIKey is DTOFYWSGJDGSAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23ClN4O3/c1-33-22-9-8-15(11-19(22)27)12-31-13-20-23(21(31)14-32)24(28)18-6-3-5-16(25(18)30-20)17-7-4-10-29-26(17)34-2/h3-11,14,21H,12-13H2,1-2H3,(H2,28,30).

What are the key properties of 9-amino-2-[(3-chloro-4-methoxyphenyl)methyl]-5-(2-methoxy-3-pyridinyl)-1,3-dihydropyrrolo[3,4-b]quinoline-1-carbaldehyde?

9-amino-2-[(3-chloro-4-methoxyphenyl)methyl]-5-(2-methoxy-3-pyridinyl)-1,3-dihydropyrrolo[3,4-b]quinoline-1-carbaldehyde has a molecular weight of 474.95 g/mol, XLogP of 4.81, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 9-amino-2-[(3-chloro-4-methoxyphenyl)methyl]-5-(2-methoxy-3-pyridinyl)-1,3-dihydropyrrolo[3,4-b]quinoline-1-carbaldehyde is sourced from PubChem (CID 174598089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).