2-[5-chloro-8-[(2Z,4Z)-2,5-diaminopenta-2,4-dienoxy]-1-(2-oxopyrrolidin-1-yl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylic acid

C26H33ClN4O5 — CID 170245684

About 2-[5-chloro-8-[(2Z,4Z)-2,5-diaminopenta-2,4-dienoxy]-1-(2-oxopyrrolidin-1-yl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylic acid

2-[5-chloro-8-[(2Z,4Z)-2,5-diaminopenta-2,4-dienoxy]-1-(2-oxopyrrolidin-1-yl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylic acid (PubChem CID 170245684) has the molecular formula C26H33ClN4O5 and a molecular weight of 517.03 g/mol. Its IUPAC name is 2-[5-chloro-8-[(2Z,4Z)-2,5-diaminopenta-2,4-dienoxy]-1-(2-oxopyrrolidin-1-yl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylic acid.

Molecular Properties

• Compound Name: 2-[5-chloro-8-[(2Z,4Z)-2,5-diaminopenta-2,4-dienoxy]-1-(2-oxopyrrolidin-1-yl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylic acid
• PubChem CID: 170245684
• Molecular Formula: C26H33ClN4O5
• Molecular Weight: 517.03 g/mol
• Exact Mass: 516.21
• IUPAC Name: 2-[5-chloro-8-[(2Z,4Z)-2,5-diaminopenta-2,4-dienoxy]-1-(2-oxopyrrolidin-1-yl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylic acid
• SMILES: N/C=C\C=C(/N)COc1ccc(Cl)c2c1C(N1CCCC1=O)N(C(=O)C1CCCCC1C(=O)O)CC2
• InChI: InChI=1S/C26H33ClN4O5/c27-20-9-10-21(36-15-16(29)5-3-12-28)23-19(20)11-14-31(24(23)30-13-4-8-22(30)32)25(33)17-6-1-2-7-18(17)26(34)35/h3,5,9-10,12,17-18,24H,1-2,4,6-8,11,13-15,28-29H2,(H,34,35)/b12-3-,16-5-
• InChIKey: PFZJBNQOJDIKTH-BQIHHPISSA-N
• XLogP: 2.93
• TPSA: 139.19 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.03
LogP ≤ 5	2.93
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[5-chloro-8-[(2Z,4Z)-2,5-diaminopenta-2,4-dienoxy]-1-(2-oxopyrrolidin-1-yl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylic acid?

The IUPAC name of 2-[5-chloro-8-[(2Z,4Z)-2,5-diaminopenta-2,4-dienoxy]-1-(2-oxopyrrolidin-1-yl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylic acid (CID 170245684) is 2-[5-chloro-8-[(2Z,4Z)-2,5-diaminopenta-2,4-dienoxy]-1-(2-oxopyrrolidin-1-yl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylic acid.

What is the SMILES notation for 2-[5-chloro-8-[(2Z,4Z)-2,5-diaminopenta-2,4-dienoxy]-1-(2-oxopyrrolidin-1-yl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylic acid?

The canonical SMILES for 2-[5-chloro-8-[(2Z,4Z)-2,5-diaminopenta-2,4-dienoxy]-1-(2-oxopyrrolidin-1-yl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylic acid is N/C=C\C=C(/N)COc1ccc(Cl)c2c1C(N1CCCC1=O)N(C(=O)C1CCCCC1C(=O)O)CC2.

What is the InChIKey of 2-[5-chloro-8-[(2Z,4Z)-2,5-diaminopenta-2,4-dienoxy]-1-(2-oxopyrrolidin-1-yl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylic acid?

The InChIKey is PFZJBNQOJDIKTH-BQIHHPISSA-N. The full InChI is InChI=1S/C26H33ClN4O5/c27-20-9-10-21(36-15-16(29)5-3-12-28)23-19(20)11-14-31(24(23)30-13-4-8-22(30)32)25(33)17-6-1-2-7-18(17)26(34)35/h3,5,9-10,12,17-18,24H,1-2,4,6-8,11,13-15,28-29H2,(H,34,35)/b12-3-,16-5-.

What are the key properties of 2-[5-chloro-8-[(2Z,4Z)-2,5-diaminopenta-2,4-dienoxy]-1-(2-oxopyrrolidin-1-yl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylic acid?

2-[5-chloro-8-[(2Z,4Z)-2,5-diaminopenta-2,4-dienoxy]-1-(2-oxopyrrolidin-1-yl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylic acid has a molecular weight of 517.03 g/mol, XLogP of 2.93, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-chloro-8-[(2Z,4Z)-2,5-diaminopenta-2,4-dienoxy]-1-(2-oxopyrrolidin-1-yl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 170245684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).