N-[2-(dimethylamino)ethyl]-4-[[4-[(4-formamido-1-methylpyrrole-2-carbonyl)amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylimidazole-2-carboxamide

C22H29N9O4 — CID 102047568

About N-[2-(dimethylamino)ethyl]-4-[[4-[(4-formamido-1-methylpyrrole-2-carbonyl)amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylimidazole-2-carboxamide

N-[2-(dimethylamino)ethyl]-4-[[4-[(4-formamido-1-methylpyrrole-2-carbonyl)amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylimidazole-2-carboxamide (PubChem CID 102047568) has the molecular formula C22H29N9O4 and a molecular weight of 483.53 g/mol. Its IUPAC name is N-[2-(dimethylamino)ethyl]-4-[[4-[(4-formamido-1-methylpyrrole-2-carbonyl)amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylimidazole-2-carboxamide.

Molecular Properties

• Compound Name: N-[2-(dimethylamino)ethyl]-4-[[4-[(4-formamido-1-methylpyrrole-2-carbonyl)amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylimidazole-2-carboxamide
• PubChem CID: 102047568
• Molecular Formula: C22H29N9O4
• Molecular Weight: 483.53 g/mol
• Exact Mass: 483.23
• IUPAC Name: N-[2-(dimethylamino)ethyl]-4-[[4-[(4-formamido-1-methylpyrrole-2-carbonyl)amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylimidazole-2-carboxamide
• SMILES: CN(C)CCNC(=O)c1nc(NC(=O)c2cc(NC(=O)c3cc(NC=O)cn3C)cn2C)cn1C
• InChI: InChI=1S/C22H29N9O4/c1-28(2)7-6-23-22(35)19-26-18(12-31(19)5)27-21(34)17-9-15(11-30(17)4)25-20(33)16-8-14(24-13-32)10-29(16)3/h8-13H,6-7H2,1-5H3,(H,23,35)(H,24,32)(H,25,33)(H,27,34)
• InChIKey: PUBSBNWOINUMKF-UHFFFAOYSA-N
• XLogP: 0.46
• TPSA: 147.32 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	483.53
LogP ≤ 5	0.46
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-(dimethylamino)ethyl]-4-[[4-[(4-formamido-1-methylpyrrole-2-carbonyl)amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylimidazole-2-carboxamide?

The IUPAC name of N-[2-(dimethylamino)ethyl]-4-[[4-[(4-formamido-1-methylpyrrole-2-carbonyl)amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylimidazole-2-carboxamide (CID 102047568) is N-[2-(dimethylamino)ethyl]-4-[[4-[(4-formamido-1-methylpyrrole-2-carbonyl)amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylimidazole-2-carboxamide.

What is the SMILES notation for N-[2-(dimethylamino)ethyl]-4-[[4-[(4-formamido-1-methylpyrrole-2-carbonyl)amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylimidazole-2-carboxamide?

The canonical SMILES for N-[2-(dimethylamino)ethyl]-4-[[4-[(4-formamido-1-methylpyrrole-2-carbonyl)amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylimidazole-2-carboxamide is CN(C)CCNC(=O)c1nc(NC(=O)c2cc(NC(=O)c3cc(NC=O)cn3C)cn2C)cn1C.

What is the InChIKey of N-[2-(dimethylamino)ethyl]-4-[[4-[(4-formamido-1-methylpyrrole-2-carbonyl)amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylimidazole-2-carboxamide?

The InChIKey is PUBSBNWOINUMKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N9O4/c1-28(2)7-6-23-22(35)19-26-18(12-31(19)5)27-21(34)17-9-15(11-30(17)4)25-20(33)16-8-14(24-13-32)10-29(16)3/h8-13H,6-7H2,1-5H3,(H,23,35)(H,24,32)(H,25,33)(H,27,34).

What are the key properties of N-[2-(dimethylamino)ethyl]-4-[[4-[(4-formamido-1-methylpyrrole-2-carbonyl)amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylimidazole-2-carboxamide?

N-[2-(dimethylamino)ethyl]-4-[[4-[(4-formamido-1-methylpyrrole-2-carbonyl)amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylimidazole-2-carboxamide has a molecular weight of 483.53 g/mol, XLogP of 0.46, 10 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(dimethylamino)ethyl]-4-[[4-[(4-formamido-1-methylpyrrole-2-carbonyl)amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylimidazole-2-carboxamide is sourced from PubChem (CID 102047568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).