(4R,6S,7S)-N-benzyl-17-chloro-4,6-dimethyl-2',4',6'-trioxospiro[5,15-dioxa-2,11,14-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),11,13,16-tetraene-8,3'-piperidine]-13-carboxamide

C26H24ClN5O6 — CID 58457067

About (4R,6S,7S)-N-benzyl-17-chloro-4,6-dimethyl-2',4',6'-trioxospiro[5,15-dioxa-2,11,14-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),11,13,16-tetraene-8,3'-piperidine]-13-carboxamide

(4R,6S,7S)-N-benzyl-17-chloro-4,6-dimethyl-2',4',6'-trioxospiro[5,15-dioxa-2,11,14-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),11,13,16-tetraene-8,3'-piperidine]-13-carboxamide (PubChem CID 58457067) has the molecular formula C26H24ClN5O6 and a molecular weight of 537.96 g/mol. Its IUPAC name is (4R,6S,7S)-N-benzyl-17-chloro-4,6-dimethyl-2',4',6'-trioxospiro[5,15-dioxa-2,11,14-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),11,13,16-tetraene-8,3'-piperidine]-13-carboxamide.

Molecular Properties

• Compound Name: (4R,6S,7S)-N-benzyl-17-chloro-4,6-dimethyl-2',4',6'-trioxospiro[5,15-dioxa-2,11,14-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),11,13,16-tetraene-8,3'-piperidine]-13-carboxamide
• PubChem CID: 58457067
• Molecular Formula: C26H24ClN5O6
• Molecular Weight: 537.96 g/mol
• Exact Mass: 537.14
• IUPAC Name: (4R,6S,7S)-N-benzyl-17-chloro-4,6-dimethyl-2',4',6'-trioxospiro[5,15-dioxa-2,11,14-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),11,13,16-tetraene-8,3'-piperidine]-13-carboxamide
• SMILES: C[C@@H]1CN2c3c(nc4c(C(=O)NCc5ccccc5)noc4c3Cl)CC3(C(=O)CC(=O)NC3=O)[C@H]2[C@H](C)O1
• InChI: InChI=1S/C26H24ClN5O6/c1-12-11-32-21-15(9-26(23(32)13(2)37-12)16(33)8-17(34)30-25(26)36)29-19-20(31-38-22(19)18(21)27)24(35)28-10-14-6-4-3-5-7-14/h3-7,12-13,23H,8-11H2,1-2H3,(H,28,35)(H,30,34,36)/t12-,13+,23-,26?/m1/s1
• InChIKey: BQLSTNNYHHAFMI-PFGWLXJASA-N
• XLogP: 1.95
• TPSA: 143.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 3
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.96
LogP ≤ 5	1.95
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4R,6S,7S)-N-benzyl-17-chloro-4,6-dimethyl-2',4',6'-trioxospiro[5,15-dioxa-2,11,14-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),11,13,16-tetraene-8,3'-piperidine]-13-carboxamide?

The IUPAC name of (4R,6S,7S)-N-benzyl-17-chloro-4,6-dimethyl-2',4',6'-trioxospiro[5,15-dioxa-2,11,14-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),11,13,16-tetraene-8,3'-piperidine]-13-carboxamide (CID 58457067) is (4R,6S,7S)-N-benzyl-17-chloro-4,6-dimethyl-2',4',6'-trioxospiro[5,15-dioxa-2,11,14-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),11,13,16-tetraene-8,3'-piperidine]-13-carboxamide.

What is the SMILES notation for (4R,6S,7S)-N-benzyl-17-chloro-4,6-dimethyl-2',4',6'-trioxospiro[5,15-dioxa-2,11,14-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),11,13,16-tetraene-8,3'-piperidine]-13-carboxamide?

The canonical SMILES for (4R,6S,7S)-N-benzyl-17-chloro-4,6-dimethyl-2',4',6'-trioxospiro[5,15-dioxa-2,11,14-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),11,13,16-tetraene-8,3'-piperidine]-13-carboxamide is C[C@@H]1CN2c3c(nc4c(C(=O)NCc5ccccc5)noc4c3Cl)CC3(C(=O)CC(=O)NC3=O)[C@H]2[C@H](C)O1.

What is the InChIKey of (4R,6S,7S)-N-benzyl-17-chloro-4,6-dimethyl-2',4',6'-trioxospiro[5,15-dioxa-2,11,14-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),11,13,16-tetraene-8,3'-piperidine]-13-carboxamide?

The InChIKey is BQLSTNNYHHAFMI-PFGWLXJASA-N. The full InChI is InChI=1S/C26H24ClN5O6/c1-12-11-32-21-15(9-26(23(32)13(2)37-12)16(33)8-17(34)30-25(26)36)29-19-20(31-38-22(19)18(21)27)24(35)28-10-14-6-4-3-5-7-14/h3-7,12-13,23H,8-11H2,1-2H3,(H,28,35)(H,30,34,36)/t12-,13+,23-,26?/m1/s1.

What are the key properties of (4R,6S,7S)-N-benzyl-17-chloro-4,6-dimethyl-2',4',6'-trioxospiro[5,15-dioxa-2,11,14-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),11,13,16-tetraene-8,3'-piperidine]-13-carboxamide?

(4R,6S,7S)-N-benzyl-17-chloro-4,6-dimethyl-2',4',6'-trioxospiro[5,15-dioxa-2,11,14-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),11,13,16-tetraene-8,3'-piperidine]-13-carboxamide has a molecular weight of 537.96 g/mol, XLogP of 1.95, 3 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,6S,7S)-N-benzyl-17-chloro-4,6-dimethyl-2',4',6'-trioxospiro[5,15-dioxa-2,11,14-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),11,13,16-tetraene-8,3'-piperidine]-13-carboxamide is sourced from PubChem (CID 58457067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).