N-[(Z,2S)-1-[[1-[2-[[(2R)-2-bicyclo[2.2.1]heptanyl]amino]-2-oxoethyl]-2-oxo-3-pyridinyl]amino]-6-formyl-7-methoxy-1-oxohept-5-en-2-yl]-3-methylimidazole-4-carboxamide

C28H36N6O6 — CID 174032519

About N-[(Z,2S)-1-[[1-[2-[[(2R)-2-bicyclo[2.2.1]heptanyl]amino]-2-oxoethyl]-2-oxo-3-pyridinyl]amino]-6-formyl-7-methoxy-1-oxohept-5-en-2-yl]-3-methylimidazole-4-carboxamide

N-[(Z,2S)-1-[[1-[2-[[(2R)-2-bicyclo[2.2.1]heptanyl]amino]-2-oxoethyl]-2-oxo-3-pyridinyl]amino]-6-formyl-7-methoxy-1-oxohept-5-en-2-yl]-3-methylimidazole-4-carboxamide (PubChem CID 174032519) has the molecular formula C28H36N6O6 and a molecular weight of 552.63 g/mol. Its IUPAC name is N-[(Z,2S)-1-[[1-[2-[[(2R)-2-bicyclo[2.2.1]heptanyl]amino]-2-oxoethyl]-2-oxo-3-pyridinyl]amino]-6-formyl-7-methoxy-1-oxohept-5-en-2-yl]-3-methylimidazole-4-carboxamide.

Molecular Properties

• Compound Name: N-[(Z,2S)-1-[[1-[2-[[(2R)-2-bicyclo[2.2.1]heptanyl]amino]-2-oxoethyl]-2-oxo-3-pyridinyl]amino]-6-formyl-7-methoxy-1-oxohept-5-en-2-yl]-3-methylimidazole-4-carboxamide
• PubChem CID: 174032519
• Molecular Formula: C28H36N6O6
• Molecular Weight: 552.63 g/mol
• Exact Mass: 552.27
• IUPAC Name: N-[(Z,2S)-1-[[1-[2-[[(2R)-2-bicyclo[2.2.1]heptanyl]amino]-2-oxoethyl]-2-oxo-3-pyridinyl]amino]-6-formyl-7-methoxy-1-oxohept-5-en-2-yl]-3-methylimidazole-4-carboxamide
• SMILES: COC/C(C=O)=C/CC[C@H](NC(=O)c1cncn1C)C(=O)Nc1cccn(CC(=O)N[C@@H]2CC3CCC2C3)c1=O
• InChI: InChI=1S/C28H36N6O6/c1-33-17-29-13-24(33)27(38)31-21(6-3-5-19(15-35)16-40-2)26(37)32-22-7-4-10-34(28(22)39)14-25(36)30-23-12-18-8-9-20(23)11-18/h4-5,7,10,13,15,17-18,20-21,23H,3,6,8-9,11-12,14,16H2,1-2H3,(H,30,36)(H,31,38)(H,32,37)/b19-5+/t18?,20?,21-,23+/m0/s1
• InChIKey: FZYQQQJBBTXFMQ-ONSOCGSBSA-N
• XLogP: 1.18
• TPSA: 153.42 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	552.63
LogP ≤ 5	1.18
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(Z,2S)-1-[[1-[2-[[(2R)-2-bicyclo[2.2.1]heptanyl]amino]-2-oxoethyl]-2-oxo-3-pyridinyl]amino]-6-formyl-7-methoxy-1-oxohept-5-en-2-yl]-3-methylimidazole-4-carboxamide?

The IUPAC name of N-[(Z,2S)-1-[[1-[2-[[(2R)-2-bicyclo[2.2.1]heptanyl]amino]-2-oxoethyl]-2-oxo-3-pyridinyl]amino]-6-formyl-7-methoxy-1-oxohept-5-en-2-yl]-3-methylimidazole-4-carboxamide (CID 174032519) is N-[(Z,2S)-1-[[1-[2-[[(2R)-2-bicyclo[2.2.1]heptanyl]amino]-2-oxoethyl]-2-oxo-3-pyridinyl]amino]-6-formyl-7-methoxy-1-oxohept-5-en-2-yl]-3-methylimidazole-4-carboxamide.

What is the SMILES notation for N-[(Z,2S)-1-[[1-[2-[[(2R)-2-bicyclo[2.2.1]heptanyl]amino]-2-oxoethyl]-2-oxo-3-pyridinyl]amino]-6-formyl-7-methoxy-1-oxohept-5-en-2-yl]-3-methylimidazole-4-carboxamide?

The canonical SMILES for N-[(Z,2S)-1-[[1-[2-[[(2R)-2-bicyclo[2.2.1]heptanyl]amino]-2-oxoethyl]-2-oxo-3-pyridinyl]amino]-6-formyl-7-methoxy-1-oxohept-5-en-2-yl]-3-methylimidazole-4-carboxamide is COC/C(C=O)=C/CC[C@H](NC(=O)c1cncn1C)C(=O)Nc1cccn(CC(=O)N[C@@H]2CC3CCC2C3)c1=O.

What is the InChIKey of N-[(Z,2S)-1-[[1-[2-[[(2R)-2-bicyclo[2.2.1]heptanyl]amino]-2-oxoethyl]-2-oxo-3-pyridinyl]amino]-6-formyl-7-methoxy-1-oxohept-5-en-2-yl]-3-methylimidazole-4-carboxamide?

The InChIKey is FZYQQQJBBTXFMQ-ONSOCGSBSA-N. The full InChI is InChI=1S/C28H36N6O6/c1-33-17-29-13-24(33)27(38)31-21(6-3-5-19(15-35)16-40-2)26(37)32-22-7-4-10-34(28(22)39)14-25(36)30-23-12-18-8-9-20(23)11-18/h4-5,7,10,13,15,17-18,20-21,23H,3,6,8-9,11-12,14,16H2,1-2H3,(H,30,36)(H,31,38)(H,32,37)/b19-5+/t18?,20?,21-,23+/m0/s1.

What are the key properties of N-[(Z,2S)-1-[[1-[2-[[(2R)-2-bicyclo[2.2.1]heptanyl]amino]-2-oxoethyl]-2-oxo-3-pyridinyl]amino]-6-formyl-7-methoxy-1-oxohept-5-en-2-yl]-3-methylimidazole-4-carboxamide?

N-[(Z,2S)-1-[[1-[2-[[(2R)-2-bicyclo[2.2.1]heptanyl]amino]-2-oxoethyl]-2-oxo-3-pyridinyl]amino]-6-formyl-7-methoxy-1-oxohept-5-en-2-yl]-3-methylimidazole-4-carboxamide has a molecular weight of 552.63 g/mol, XLogP of 1.18, 13 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z,2S)-1-[[1-[2-[[(2R)-2-bicyclo[2.2.1]heptanyl]amino]-2-oxoethyl]-2-oxo-3-pyridinyl]amino]-6-formyl-7-methoxy-1-oxohept-5-en-2-yl]-3-methylimidazole-4-carboxamide is sourced from PubChem (CID 174032519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).