dimethyl (1S,9R,10S)-10-[formyl-[(Z)-2-iodobut-2-enyl]amino]-16-oxa-8-azatetracyclo[7.4.3.01,9.02,7]hexadeca-2,4,6,12-tetraene-8,13-dicarboxylate

C23H25IN2O6 — CID 134967855

About dimethyl (1S,9R,10S)-10-[formyl-[(Z)-2-iodobut-2-enyl]amino]-16-oxa-8-azatetracyclo[7.4.3.01,9.02,7]hexadeca-2,4,6,12-tetraene-8,13-dicarboxylate

dimethyl (1S,9R,10S)-10-[formyl-[(Z)-2-iodobut-2-enyl]amino]-16-oxa-8-azatetracyclo[7.4.3.01,9.02,7]hexadeca-2,4,6,12-tetraene-8,13-dicarboxylate (PubChem CID 134967855) has the molecular formula C23H25IN2O6 and a molecular weight of 552.37 g/mol. Its IUPAC name is dimethyl (1S,9R,10S)-10-[formyl-[(Z)-2-iodobut-2-enyl]amino]-16-oxa-8-azatetracyclo[7.4.3.01,9.02,7]hexadeca-2,4,6,12-tetraene-8,13-dicarboxylate.

Molecular Properties

• Compound Name: dimethyl (1S,9R,10S)-10-[formyl-[(Z)-2-iodobut-2-enyl]amino]-16-oxa-8-azatetracyclo[7.4.3.01,9.02,7]hexadeca-2,4,6,12-tetraene-8,13-dicarboxylate
• PubChem CID: 134967855
• Molecular Formula: C23H25IN2O6
• Molecular Weight: 552.37 g/mol
• Exact Mass: 552.08
• IUPAC Name: dimethyl (1S,9R,10S)-10-[formyl-[(Z)-2-iodobut-2-enyl]amino]-16-oxa-8-azatetracyclo[7.4.3.01,9.02,7]hexadeca-2,4,6,12-tetraene-8,13-dicarboxylate
• SMILES: C/C=C(\I)CN(C=O)[C@H]1CC=C(C(=O)OC)[C@@]23CCO[C@@]12N(C(=O)OC)c1ccccc13
• InChI: InChI=1S/C23H25IN2O6/c1-4-15(24)13-25(14-27)19-10-9-17(20(28)30-2)22-11-12-32-23(19,22)26(21(29)31-3)18-8-6-5-7-16(18)22/h4-9,14,19H,10-13H2,1-3H3/b15-4-/t19-,22-,23-/m0/s1
• InChIKey: FQKMPGUMSVOSRU-GBZDKTLCSA-N
• XLogP: 3.30
• TPSA: 85.38 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	552.37
LogP ≤ 5	3.30
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of dimethyl (1S,9R,10S)-10-[formyl-[(Z)-2-iodobut-2-enyl]amino]-16-oxa-8-azatetracyclo[7.4.3.01,9.02,7]hexadeca-2,4,6,12-tetraene-8,13-dicarboxylate?

The IUPAC name of dimethyl (1S,9R,10S)-10-[formyl-[(Z)-2-iodobut-2-enyl]amino]-16-oxa-8-azatetracyclo[7.4.3.01,9.02,7]hexadeca-2,4,6,12-tetraene-8,13-dicarboxylate (CID 134967855) is dimethyl (1S,9R,10S)-10-[formyl-[(Z)-2-iodobut-2-enyl]amino]-16-oxa-8-azatetracyclo[7.4.3.01,9.02,7]hexadeca-2,4,6,12-tetraene-8,13-dicarboxylate.

What is the SMILES notation for dimethyl (1S,9R,10S)-10-[formyl-[(Z)-2-iodobut-2-enyl]amino]-16-oxa-8-azatetracyclo[7.4.3.01,9.02,7]hexadeca-2,4,6,12-tetraene-8,13-dicarboxylate?

The canonical SMILES for dimethyl (1S,9R,10S)-10-[formyl-[(Z)-2-iodobut-2-enyl]amino]-16-oxa-8-azatetracyclo[7.4.3.01,9.02,7]hexadeca-2,4,6,12-tetraene-8,13-dicarboxylate is C/C=C(\I)CN(C=O)[C@H]1CC=C(C(=O)OC)[C@@]23CCO[C@@]12N(C(=O)OC)c1ccccc13.

What is the InChIKey of dimethyl (1S,9R,10S)-10-[formyl-[(Z)-2-iodobut-2-enyl]amino]-16-oxa-8-azatetracyclo[7.4.3.01,9.02,7]hexadeca-2,4,6,12-tetraene-8,13-dicarboxylate?

The InChIKey is FQKMPGUMSVOSRU-GBZDKTLCSA-N. The full InChI is InChI=1S/C23H25IN2O6/c1-4-15(24)13-25(14-27)19-10-9-17(20(28)30-2)22-11-12-32-23(19,22)26(21(29)31-3)18-8-6-5-7-16(18)22/h4-9,14,19H,10-13H2,1-3H3/b15-4-/t19-,22-,23-/m0/s1.

What are the key properties of dimethyl (1S,9R,10S)-10-[formyl-[(Z)-2-iodobut-2-enyl]amino]-16-oxa-8-azatetracyclo[7.4.3.01,9.02,7]hexadeca-2,4,6,12-tetraene-8,13-dicarboxylate?

dimethyl (1S,9R,10S)-10-[formyl-[(Z)-2-iodobut-2-enyl]amino]-16-oxa-8-azatetracyclo[7.4.3.01,9.02,7]hexadeca-2,4,6,12-tetraene-8,13-dicarboxylate has a molecular weight of 552.37 g/mol, XLogP of 3.30, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for dimethyl (1S,9R,10S)-10-[formyl-[(Z)-2-iodobut-2-enyl]amino]-16-oxa-8-azatetracyclo[7.4.3.01,9.02,7]hexadeca-2,4,6,12-tetraene-8,13-dicarboxylate is sourced from PubChem (CID 134967855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).