2-[5-[1-amino-3-[(6-methyl-3-propoxy-6-propyl-1-bicyclo[3.2.0]hept-4-enyl)methylimino]but-1-en-2-yl]-6-formyl-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-8-carbaldehyde

C35H44N4O3 — CID 174028751

About 2-[5-[1-amino-3-[(6-methyl-3-propoxy-6-propyl-1-bicyclo[3.2.0]hept-4-enyl)methylimino]but-1-en-2-yl]-6-formyl-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-8-carbaldehyde

2-[5-[1-amino-3-[(6-methyl-3-propoxy-6-propyl-1-bicyclo[3.2.0]hept-4-enyl)methylimino]but-1-en-2-yl]-6-formyl-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-8-carbaldehyde (PubChem CID 174028751) has the molecular formula C35H44N4O3 and a molecular weight of 568.76 g/mol. Its IUPAC name is 2-[5-[1-amino-3-[(6-methyl-3-propoxy-6-propyl-1-bicyclo[3.2.0]hept-4-enyl)methylimino]but-1-en-2-yl]-6-formyl-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-8-carbaldehyde.

Molecular Properties

• Compound Name: 2-[5-[1-amino-3-[(6-methyl-3-propoxy-6-propyl-1-bicyclo[3.2.0]hept-4-enyl)methylimino]but-1-en-2-yl]-6-formyl-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-8-carbaldehyde
• PubChem CID: 174028751
• Molecular Formula: C35H44N4O3
• Molecular Weight: 568.76 g/mol
• Exact Mass: 568.34
• IUPAC Name: 2-[5-[1-amino-3-[(6-methyl-3-propoxy-6-propyl-1-bicyclo[3.2.0]hept-4-enyl)methylimino]but-1-en-2-yl]-6-formyl-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-8-carbaldehyde
• SMILES: CCCOC1C=C2C(C)(CCC)CC2(C/N=C(\C)C(=CN)c2ccc(N3CCc4cccc(C=O)c4C3)nc2C=O)C1
• InChI: InChI=1S/C35H44N4O3/c1-5-13-34(4)22-35(17-27(16-32(34)35)42-15-6-2)23-37-24(3)29(18-36)28-10-11-33(38-31(28)21-41)39-14-12-25-8-7-9-26(20-40)30(25)19-39/h7-11,16,18,20-21,27H,5-6,12-15,17,19,22-23,36H2,1-4H3/b29-18?,37-24+
• InChIKey: UPQBGLPBPQMDEJ-XLWYXKSLSA-N
• XLogP: 6.35
• TPSA: 97.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	568.76
LogP ≤ 5	6.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[5-[1-amino-3-[(6-methyl-3-propoxy-6-propyl-1-bicyclo[3.2.0]hept-4-enyl)methylimino]but-1-en-2-yl]-6-formyl-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-8-carbaldehyde?

The IUPAC name of 2-[5-[1-amino-3-[(6-methyl-3-propoxy-6-propyl-1-bicyclo[3.2.0]hept-4-enyl)methylimino]but-1-en-2-yl]-6-formyl-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-8-carbaldehyde (CID 174028751) is 2-[5-[1-amino-3-[(6-methyl-3-propoxy-6-propyl-1-bicyclo[3.2.0]hept-4-enyl)methylimino]but-1-en-2-yl]-6-formyl-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-8-carbaldehyde.

What is the SMILES notation for 2-[5-[1-amino-3-[(6-methyl-3-propoxy-6-propyl-1-bicyclo[3.2.0]hept-4-enyl)methylimino]but-1-en-2-yl]-6-formyl-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-8-carbaldehyde?

The canonical SMILES for 2-[5-[1-amino-3-[(6-methyl-3-propoxy-6-propyl-1-bicyclo[3.2.0]hept-4-enyl)methylimino]but-1-en-2-yl]-6-formyl-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-8-carbaldehyde is CCCOC1C=C2C(C)(CCC)CC2(C/N=C(\C)C(=CN)c2ccc(N3CCc4cccc(C=O)c4C3)nc2C=O)C1.

What is the InChIKey of 2-[5-[1-amino-3-[(6-methyl-3-propoxy-6-propyl-1-bicyclo[3.2.0]hept-4-enyl)methylimino]but-1-en-2-yl]-6-formyl-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-8-carbaldehyde?

The InChIKey is UPQBGLPBPQMDEJ-XLWYXKSLSA-N. The full InChI is InChI=1S/C35H44N4O3/c1-5-13-34(4)22-35(17-27(16-32(34)35)42-15-6-2)23-37-24(3)29(18-36)28-10-11-33(38-31(28)21-41)39-14-12-25-8-7-9-26(20-40)30(25)19-39/h7-11,16,18,20-21,27H,5-6,12-15,17,19,22-23,36H2,1-4H3/b29-18?,37-24+.

What are the key properties of 2-[5-[1-amino-3-[(6-methyl-3-propoxy-6-propyl-1-bicyclo[3.2.0]hept-4-enyl)methylimino]but-1-en-2-yl]-6-formyl-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-8-carbaldehyde?

2-[5-[1-amino-3-[(6-methyl-3-propoxy-6-propyl-1-bicyclo[3.2.0]hept-4-enyl)methylimino]but-1-en-2-yl]-6-formyl-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-8-carbaldehyde has a molecular weight of 568.76 g/mol, XLogP of 6.35, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[1-amino-3-[(6-methyl-3-propoxy-6-propyl-1-bicyclo[3.2.0]hept-4-enyl)methylimino]but-1-en-2-yl]-6-formyl-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-8-carbaldehyde is sourced from PubChem (CID 174028751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).