4-[2-(dimethylamino)-N-formyl-3-[3-(1-formylpiperidin-4-yl)oxyprop-1-ynyl]anilino]-N-methyl-5-oxopentanamide;3-(methoxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizine

C33H49N5O6 — CID 170572494

About 4-[2-(dimethylamino)-N-formyl-3-[3-(1-formylpiperidin-4-yl)oxyprop-1-ynyl]anilino]-N-methyl-5-oxopentanamide;3-(methoxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizine

4-[2-(dimethylamino)-N-formyl-3-[3-(1-formylpiperidin-4-yl)oxyprop-1-ynyl]anilino]-N-methyl-5-oxopentanamide;3-(methoxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizine (PubChem CID 170572494) has the molecular formula C33H49N5O6 and a molecular weight of 611.78 g/mol. Its IUPAC name is 4-[2-(dimethylamino)-N-formyl-3-[3-(1-formylpiperidin-4-yl)oxyprop-1-ynyl]anilino]-N-methyl-5-oxopentanamide;3-(methoxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizine.

Molecular Properties

• Compound Name: 4-[2-(dimethylamino)-N-formyl-3-[3-(1-formylpiperidin-4-yl)oxyprop-1-ynyl]anilino]-N-methyl-5-oxopentanamide;3-(methoxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizine
• PubChem CID: 170572494
• Molecular Formula: C33H49N5O6
• Molecular Weight: 611.78 g/mol
• Exact Mass: 611.37
• IUPAC Name: 4-[2-(dimethylamino)-N-formyl-3-[3-(1-formylpiperidin-4-yl)oxyprop-1-ynyl]anilino]-N-methyl-5-oxopentanamide;3-(methoxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizine
• SMILES: CNC(=O)CCC(C=O)N(C=O)c1cccc(C#CCOC2CCN(C=O)CC2)c1N(C)C.COCC1CCC2CCCN21
• InChI: InChI=1S/C24H32N4O5.C9H17NO/c1-25-23(32)10-9-20(16-29)28(18-31)22-8-4-6-19(24(22)26(2)3)7-5-15-33-21-11-13-27(17-30)14-12-21;1-11-7-9-5-4-8-3-2-6-10(8)9/h4,6,8,16-18,20-21H,9-15H2,1-3H3,(H,25,32);8-9H,2-7H2,1H3
• InChIKey: HNDQKUXASIUUHJ-UHFFFAOYSA-N
• XLogP: 2.06
• TPSA: 111.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	611.78
LogP ≤ 5	2.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[2-(dimethylamino)-N-formyl-3-[3-(1-formylpiperidin-4-yl)oxyprop-1-ynyl]anilino]-N-methyl-5-oxopentanamide;3-(methoxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizine?

The IUPAC name of 4-[2-(dimethylamino)-N-formyl-3-[3-(1-formylpiperidin-4-yl)oxyprop-1-ynyl]anilino]-N-methyl-5-oxopentanamide;3-(methoxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizine (CID 170572494) is 4-[2-(dimethylamino)-N-formyl-3-[3-(1-formylpiperidin-4-yl)oxyprop-1-ynyl]anilino]-N-methyl-5-oxopentanamide;3-(methoxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizine.

What is the SMILES notation for 4-[2-(dimethylamino)-N-formyl-3-[3-(1-formylpiperidin-4-yl)oxyprop-1-ynyl]anilino]-N-methyl-5-oxopentanamide;3-(methoxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizine?

The canonical SMILES for 4-[2-(dimethylamino)-N-formyl-3-[3-(1-formylpiperidin-4-yl)oxyprop-1-ynyl]anilino]-N-methyl-5-oxopentanamide;3-(methoxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizine is CNC(=O)CCC(C=O)N(C=O)c1cccc(C#CCOC2CCN(C=O)CC2)c1N(C)C.COCC1CCC2CCCN21.

What is the InChIKey of 4-[2-(dimethylamino)-N-formyl-3-[3-(1-formylpiperidin-4-yl)oxyprop-1-ynyl]anilino]-N-methyl-5-oxopentanamide;3-(methoxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizine?

The InChIKey is HNDQKUXASIUUHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N4O5.C9H17NO/c1-25-23(32)10-9-20(16-29)28(18-31)22-8-4-6-19(24(22)26(2)3)7-5-15-33-21-11-13-27(17-30)14-12-21;1-11-7-9-5-4-8-3-2-6-10(8)9/h4,6,8,16-18,20-21H,9-15H2,1-3H3,(H,25,32);8-9H,2-7H2,1H3.

What are the key properties of 4-[2-(dimethylamino)-N-formyl-3-[3-(1-formylpiperidin-4-yl)oxyprop-1-ynyl]anilino]-N-methyl-5-oxopentanamide;3-(methoxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizine?

4-[2-(dimethylamino)-N-formyl-3-[3-(1-formylpiperidin-4-yl)oxyprop-1-ynyl]anilino]-N-methyl-5-oxopentanamide;3-(methoxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizine has a molecular weight of 611.78 g/mol, XLogP of 2.06, 13 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-(dimethylamino)-N-formyl-3-[3-(1-formylpiperidin-4-yl)oxyprop-1-ynyl]anilino]-N-methyl-5-oxopentanamide;3-(methoxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizine is sourced from PubChem (CID 170572494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).