(2S,4Z,5Z)-2-amino-4-ethylidene-7-methyl-1-[(3S)-3-(5-phenyl-1H-imidazol-2-yl)-3,4-dihydro-1H-isoquinolin-2-yl]octa-5,7-dien-1-one

C29H32N4O — CID 89357844

About (2S,4Z,5Z)-2-amino-4-ethylidene-7-methyl-1-[(3S)-3-(5-phenyl-1H-imidazol-2-yl)-3,4-dihydro-1H-isoquinolin-2-yl]octa-5,7-dien-1-one

(2S,4Z,5Z)-2-amino-4-ethylidene-7-methyl-1-[(3S)-3-(5-phenyl-1H-imidazol-2-yl)-3,4-dihydro-1H-isoquinolin-2-yl]octa-5,7-dien-1-one (PubChem CID 89357844) has the molecular formula C29H32N4O and a molecular weight of 452.60 g/mol. Its IUPAC name is (2S,4Z,5Z)-2-amino-4-ethylidene-7-methyl-1-[(3S)-3-(5-phenyl-1H-imidazol-2-yl)-3,4-dihydro-1H-isoquinolin-2-yl]octa-5,7-dien-1-one.

Molecular Properties

• Compound Name: (2S,4Z,5Z)-2-amino-4-ethylidene-7-methyl-1-[(3S)-3-(5-phenyl-1H-imidazol-2-yl)-3,4-dihydro-1H-isoquinolin-2-yl]octa-5,7-dien-1-one
• PubChem CID: 89357844
• Molecular Formula: C29H32N4O
• Molecular Weight: 452.60 g/mol
• Exact Mass: 452.26
• IUPAC Name: (2S,4Z,5Z)-2-amino-4-ethylidene-7-methyl-1-[(3S)-3-(5-phenyl-1H-imidazol-2-yl)-3,4-dihydro-1H-isoquinolin-2-yl]octa-5,7-dien-1-one
• SMILES: C=C(C)/C=C\C(=C/C)C[C@H](N)C(=O)N1Cc2ccccc2C[C@H]1c1ncc(-c2ccccc2)[nH]1
• InChI: InChI=1S/C29H32N4O/c1-4-21(15-14-20(2)3)16-25(30)29(34)33-19-24-13-9-8-12-23(24)17-27(33)28-31-18-26(32-28)22-10-6-5-7-11-22/h4-15,18,25,27H,2,16-17,19,30H2,1,3H3,(H,31,32)/b15-14-,21-4+/t25-,27-/m0/s1
• InChIKey: DPTMUUGFYXQYJP-ALGRCQGASA-N
• XLogP: 5.50
• TPSA: 75.01 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	452.60
LogP ≤ 5	5.50
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,4Z,5Z)-2-amino-4-ethylidene-7-methyl-1-[(3S)-3-(5-phenyl-1H-imidazol-2-yl)-3,4-dihydro-1H-isoquinolin-2-yl]octa-5,7-dien-1-one?

The IUPAC name of (2S,4Z,5Z)-2-amino-4-ethylidene-7-methyl-1-[(3S)-3-(5-phenyl-1H-imidazol-2-yl)-3,4-dihydro-1H-isoquinolin-2-yl]octa-5,7-dien-1-one (CID 89357844) is (2S,4Z,5Z)-2-amino-4-ethylidene-7-methyl-1-[(3S)-3-(5-phenyl-1H-imidazol-2-yl)-3,4-dihydro-1H-isoquinolin-2-yl]octa-5,7-dien-1-one.

What is the SMILES notation for (2S,4Z,5Z)-2-amino-4-ethylidene-7-methyl-1-[(3S)-3-(5-phenyl-1H-imidazol-2-yl)-3,4-dihydro-1H-isoquinolin-2-yl]octa-5,7-dien-1-one?

The canonical SMILES for (2S,4Z,5Z)-2-amino-4-ethylidene-7-methyl-1-[(3S)-3-(5-phenyl-1H-imidazol-2-yl)-3,4-dihydro-1H-isoquinolin-2-yl]octa-5,7-dien-1-one is C=C(C)/C=C\C(=C/C)C[C@H](N)C(=O)N1Cc2ccccc2C[C@H]1c1ncc(-c2ccccc2)[nH]1.

What is the InChIKey of (2S,4Z,5Z)-2-amino-4-ethylidene-7-methyl-1-[(3S)-3-(5-phenyl-1H-imidazol-2-yl)-3,4-dihydro-1H-isoquinolin-2-yl]octa-5,7-dien-1-one?

The InChIKey is DPTMUUGFYXQYJP-ALGRCQGASA-N. The full InChI is InChI=1S/C29H32N4O/c1-4-21(15-14-20(2)3)16-25(30)29(34)33-19-24-13-9-8-12-23(24)17-27(33)28-31-18-26(32-28)22-10-6-5-7-11-22/h4-15,18,25,27H,2,16-17,19,30H2,1,3H3,(H,31,32)/b15-14-,21-4+/t25-,27-/m0/s1.

What are the key properties of (2S,4Z,5Z)-2-amino-4-ethylidene-7-methyl-1-[(3S)-3-(5-phenyl-1H-imidazol-2-yl)-3,4-dihydro-1H-isoquinolin-2-yl]octa-5,7-dien-1-one?

(2S,4Z,5Z)-2-amino-4-ethylidene-7-methyl-1-[(3S)-3-(5-phenyl-1H-imidazol-2-yl)-3,4-dihydro-1H-isoquinolin-2-yl]octa-5,7-dien-1-one has a molecular weight of 452.60 g/mol, XLogP of 5.50, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4Z,5Z)-2-amino-4-ethylidene-7-methyl-1-[(3S)-3-(5-phenyl-1H-imidazol-2-yl)-3,4-dihydro-1H-isoquinolin-2-yl]octa-5,7-dien-1-one is sourced from PubChem (CID 89357844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).