3-[7-[5-[5-[(2E)-2-[(3Z)-3-(aminomethylidene)-5-(1-methylpyrrolidin-2-yl)-1H-pyrrol-2-ylidene]ethyl]-2-pyridinyl]pent-1-ynyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;formamide

C36H41N7O4 — CID 178055948

About 3-[7-[5-[5-[(2E)-2-[(3Z)-3-(aminomethylidene)-5-(1-methylpyrrolidin-2-yl)-1H-pyrrol-2-ylidene]ethyl]-2-pyridinyl]pent-1-ynyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;formamide

3-[7-[5-[5-[(2E)-2-[(3Z)-3-(aminomethylidene)-5-(1-methylpyrrolidin-2-yl)-1H-pyrrol-2-ylidene]ethyl]-2-pyridinyl]pent-1-ynyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;formamide (PubChem CID 178055948) has the molecular formula C36H41N7O4 and a molecular weight of 635.77 g/mol. Its IUPAC name is 3-[7-[5-[5-[(2E)-2-[(3Z)-3-(aminomethylidene)-5-(1-methylpyrrolidin-2-yl)-1H-pyrrol-2-ylidene]ethyl]-2-pyridinyl]pent-1-ynyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;formamide.

Molecular Properties

• Compound Name: 3-[7-[5-[5-[(2E)-2-[(3Z)-3-(aminomethylidene)-5-(1-methylpyrrolidin-2-yl)-1H-pyrrol-2-ylidene]ethyl]-2-pyridinyl]pent-1-ynyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;formamide
• PubChem CID: 178055948
• Molecular Formula: C36H41N7O4
• Molecular Weight: 635.77 g/mol
• Exact Mass: 635.32
• IUPAC Name: 3-[7-[5-[5-[(2E)-2-[(3Z)-3-(aminomethylidene)-5-(1-methylpyrrolidin-2-yl)-1H-pyrrol-2-ylidene]ethyl]-2-pyridinyl]pent-1-ynyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;formamide
• SMILES: CN1CCCC1c1cc(=C/N)/c(=C\Cc2ccc(CCCC#Cc3cccc4c3CN(C3CCC(=O)NC3=O)C4=O)nc2)[nH]1.NC=O
• InChI: InChI=1S/C35H38N6O3.CH3NO/c1-40-18-6-11-31(40)30-19-25(20-36)29(38-30)15-13-23-12-14-26(37-21-23)9-4-2-3-7-24-8-5-10-27-28(24)22-41(35(27)44)32-16-17-33(42)39-34(32)43;2-1-3/h5,8,10,12,14-15,19-21,31-32,38H,2,4,6,9,11,13,16-18,22,36H2,1H3,(H,39,42,43);1H,(H2,2,3)/b25-20-,29-15+
• InChIKey: DHKJUZILVNGTOV-DGDRWXGISA-N
• XLogP: 1.13
• TPSA: 167.51 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	635.77
LogP ≤ 5	1.13
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[7-[5-[5-[(2E)-2-[(3Z)-3-(aminomethylidene)-5-(1-methylpyrrolidin-2-yl)-1H-pyrrol-2-ylidene]ethyl]-2-pyridinyl]pent-1-ynyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;formamide?

The IUPAC name of 3-[7-[5-[5-[(2E)-2-[(3Z)-3-(aminomethylidene)-5-(1-methylpyrrolidin-2-yl)-1H-pyrrol-2-ylidene]ethyl]-2-pyridinyl]pent-1-ynyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;formamide (CID 178055948) is 3-[7-[5-[5-[(2E)-2-[(3Z)-3-(aminomethylidene)-5-(1-methylpyrrolidin-2-yl)-1H-pyrrol-2-ylidene]ethyl]-2-pyridinyl]pent-1-ynyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;formamide.

What is the SMILES notation for 3-[7-[5-[5-[(2E)-2-[(3Z)-3-(aminomethylidene)-5-(1-methylpyrrolidin-2-yl)-1H-pyrrol-2-ylidene]ethyl]-2-pyridinyl]pent-1-ynyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;formamide?

The canonical SMILES for 3-[7-[5-[5-[(2E)-2-[(3Z)-3-(aminomethylidene)-5-(1-methylpyrrolidin-2-yl)-1H-pyrrol-2-ylidene]ethyl]-2-pyridinyl]pent-1-ynyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;formamide is CN1CCCC1c1cc(=C/N)/c(=C\Cc2ccc(CCCC#Cc3cccc4c3CN(C3CCC(=O)NC3=O)C4=O)nc2)[nH]1.NC=O.

What is the InChIKey of 3-[7-[5-[5-[(2E)-2-[(3Z)-3-(aminomethylidene)-5-(1-methylpyrrolidin-2-yl)-1H-pyrrol-2-ylidene]ethyl]-2-pyridinyl]pent-1-ynyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;formamide?

The InChIKey is DHKJUZILVNGTOV-DGDRWXGISA-N. The full InChI is InChI=1S/C35H38N6O3.CH3NO/c1-40-18-6-11-31(40)30-19-25(20-36)29(38-30)15-13-23-12-14-26(37-21-23)9-4-2-3-7-24-8-5-10-27-28(24)22-41(35(27)44)32-16-17-33(42)39-34(32)43;2-1-3/h5,8,10,12,14-15,19-21,31-32,38H,2,4,6,9,11,13,16-18,22,36H2,1H3,(H,39,42,43);1H,(H2,2,3)/b25-20-,29-15+;.

What are the key properties of 3-[7-[5-[5-[(2E)-2-[(3Z)-3-(aminomethylidene)-5-(1-methylpyrrolidin-2-yl)-1H-pyrrol-2-ylidene]ethyl]-2-pyridinyl]pent-1-ynyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;formamide?

3-[7-[5-[5-[(2E)-2-[(3Z)-3-(aminomethylidene)-5-(1-methylpyrrolidin-2-yl)-1H-pyrrol-2-ylidene]ethyl]-2-pyridinyl]pent-1-ynyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;formamide has a molecular weight of 635.77 g/mol, XLogP of 1.13, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[7-[5-[5-[(2E)-2-[(3Z)-3-(aminomethylidene)-5-(1-methylpyrrolidin-2-yl)-1H-pyrrol-2-ylidene]ethyl]-2-pyridinyl]pent-1-ynyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;formamide is sourced from PubChem (CID 178055948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).