1,2-dimethyl-5-[7-(3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)-1,2,3,4-tetrahydroisoquinolin-6-yl]pyrrole-3-carbaldehyde

C27H29N3O2 — CID 170596881

About 1,2-dimethyl-5-[7-(3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)-1,2,3,4-tetrahydroisoquinolin-6-yl]pyrrole-3-carbaldehyde

1,2-dimethyl-5-[7-(3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)-1,2,3,4-tetrahydroisoquinolin-6-yl]pyrrole-3-carbaldehyde (PubChem CID 170596881) has the molecular formula C27H29N3O2 and a molecular weight of 427.55 g/mol. Its IUPAC name is 1,2-dimethyl-5-[7-(3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)-1,2,3,4-tetrahydroisoquinolin-6-yl]pyrrole-3-carbaldehyde.

Molecular Properties

• Compound Name: 1,2-dimethyl-5-[7-(3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)-1,2,3,4-tetrahydroisoquinolin-6-yl]pyrrole-3-carbaldehyde
• PubChem CID: 170596881
• Molecular Formula: C27H29N3O2
• Molecular Weight: 427.55 g/mol
• Exact Mass: 427.23
• IUPAC Name: 1,2-dimethyl-5-[7-(3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)-1,2,3,4-tetrahydroisoquinolin-6-yl]pyrrole-3-carbaldehyde
• SMILES: Cc1c(C=O)cc(-c2cc3c(cc2C(=O)N2Cc4ccccc4CC2C)CNCC3)n1C
• InChI: InChI=1S/C27H29N3O2/c1-17-10-19-6-4-5-7-21(19)15-30(17)27(32)25-12-22-14-28-9-8-20(22)11-24(25)26-13-23(16-31)18(2)29(26)3/h4-7,11-13,16-17,28H,8-10,14-15H2,1-3H3
• InChIKey: OOAVHLPZUOHDTD-UHFFFAOYSA-N
• XLogP: 4.05
• TPSA: 54.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	427.55
LogP ≤ 5	4.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1,2-dimethyl-5-[7-(3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)-1,2,3,4-tetrahydroisoquinolin-6-yl]pyrrole-3-carbaldehyde?

The IUPAC name of 1,2-dimethyl-5-[7-(3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)-1,2,3,4-tetrahydroisoquinolin-6-yl]pyrrole-3-carbaldehyde (CID 170596881) is 1,2-dimethyl-5-[7-(3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)-1,2,3,4-tetrahydroisoquinolin-6-yl]pyrrole-3-carbaldehyde.

What is the SMILES notation for 1,2-dimethyl-5-[7-(3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)-1,2,3,4-tetrahydroisoquinolin-6-yl]pyrrole-3-carbaldehyde?

The canonical SMILES for 1,2-dimethyl-5-[7-(3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)-1,2,3,4-tetrahydroisoquinolin-6-yl]pyrrole-3-carbaldehyde is Cc1c(C=O)cc(-c2cc3c(cc2C(=O)N2Cc4ccccc4CC2C)CNCC3)n1C.

What is the InChIKey of 1,2-dimethyl-5-[7-(3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)-1,2,3,4-tetrahydroisoquinolin-6-yl]pyrrole-3-carbaldehyde?

The InChIKey is OOAVHLPZUOHDTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N3O2/c1-17-10-19-6-4-5-7-21(19)15-30(17)27(32)25-12-22-14-28-9-8-20(22)11-24(25)26-13-23(16-31)18(2)29(26)3/h4-7,11-13,16-17,28H,8-10,14-15H2,1-3H3.

What are the key properties of 1,2-dimethyl-5-[7-(3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)-1,2,3,4-tetrahydroisoquinolin-6-yl]pyrrole-3-carbaldehyde?

1,2-dimethyl-5-[7-(3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)-1,2,3,4-tetrahydroisoquinolin-6-yl]pyrrole-3-carbaldehyde has a molecular weight of 427.55 g/mol, XLogP of 4.05, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1,2-dimethyl-5-[7-(3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)-1,2,3,4-tetrahydroisoquinolin-6-yl]pyrrole-3-carbaldehyde is sourced from PubChem (CID 170596881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).