tert-butyl N-[1-[10-chloro-5-(hydroxymethyl)-9-methoxy-2'-(2-oxohex-5-en-3-ylcarbamoyl)spiro[1,2-dihydropyrano[2,3-c]quinoline-3,4'-pyrrolidine]-1'-yl]-1-oxonon-8-en-2-yl]carbamate

C38H51ClN4O8 — CID 123348231

About tert-butyl N-[1-[10-chloro-5-(hydroxymethyl)-9-methoxy-2'-(2-oxohex-5-en-3-ylcarbamoyl)spiro[1,2-dihydropyrano[2,3-c]quinoline-3,4'-pyrrolidine]-1'-yl]-1-oxonon-8-en-2-yl]carbamate

tert-butyl N-[1-[10-chloro-5-(hydroxymethyl)-9-methoxy-2'-(2-oxohex-5-en-3-ylcarbamoyl)spiro[1,2-dihydropyrano[2,3-c]quinoline-3,4'-pyrrolidine]-1'-yl]-1-oxonon-8-en-2-yl]carbamate (PubChem CID 123348231) has the molecular formula C38H51ClN4O8 and a molecular weight of 727.30 g/mol. Its IUPAC name is tert-butyl N-[1-[10-chloro-5-(hydroxymethyl)-9-methoxy-2'-(2-oxohex-5-en-3-ylcarbamoyl)spiro[1,2-dihydropyrano[2,3-c]quinoline-3,4'-pyrrolidine]-1'-yl]-1-oxonon-8-en-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[10-chloro-5-(hydroxymethyl)-9-methoxy-2'-(2-oxohex-5-en-3-ylcarbamoyl)spiro[1,2-dihydropyrano[2,3-c]quinoline-3,4'-pyrrolidine]-1'-yl]-1-oxonon-8-en-2-yl]carbamate
• PubChem CID: 123348231
• Molecular Formula: C38H51ClN4O8
• Molecular Weight: 727.30 g/mol
• Exact Mass: 726.34
• IUPAC Name: tert-butyl N-[1-[10-chloro-5-(hydroxymethyl)-9-methoxy-2'-(2-oxohex-5-en-3-ylcarbamoyl)spiro[1,2-dihydropyrano[2,3-c]quinoline-3,4'-pyrrolidine]-1'-yl]-1-oxonon-8-en-2-yl]carbamate
• SMILES: C=CCCCCCC(NC(=O)OC(C)(C)C)C(=O)N1CC2(CCc3c(c(CO)nc4ccc(OC)c(Cl)c34)O2)CC1C(=O)NC(CC=C)C(C)=O
• InChI: InChI=1S/C38H51ClN4O8/c1-8-10-11-12-13-15-27(42-36(48)51-37(4,5)6)35(47)43-22-38(20-29(43)34(46)41-25(14-9-2)23(3)45)19-18-24-31-26(16-17-30(49-7)32(31)39)40-28(21-44)33(24)50-38/h8-9,16-17,25,27,29,44H,1-2,10-15,18-22H2,3-7H3,(H,41,46)(H,42,48)
• InChIKey: AXYYVGQARKIFKH-UHFFFAOYSA-N
• XLogP: 5.73
• TPSA: 156.39 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	727.30
LogP ≤ 5	5.73
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[10-chloro-5-(hydroxymethyl)-9-methoxy-2'-(2-oxohex-5-en-3-ylcarbamoyl)spiro[1,2-dihydropyrano[2,3-c]quinoline-3,4'-pyrrolidine]-1'-yl]-1-oxonon-8-en-2-yl]carbamate?

The IUPAC name of tert-butyl N-[1-[10-chloro-5-(hydroxymethyl)-9-methoxy-2'-(2-oxohex-5-en-3-ylcarbamoyl)spiro[1,2-dihydropyrano[2,3-c]quinoline-3,4'-pyrrolidine]-1'-yl]-1-oxonon-8-en-2-yl]carbamate (CID 123348231) is tert-butyl N-[1-[10-chloro-5-(hydroxymethyl)-9-methoxy-2'-(2-oxohex-5-en-3-ylcarbamoyl)spiro[1,2-dihydropyrano[2,3-c]quinoline-3,4'-pyrrolidine]-1'-yl]-1-oxonon-8-en-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[1-[10-chloro-5-(hydroxymethyl)-9-methoxy-2'-(2-oxohex-5-en-3-ylcarbamoyl)spiro[1,2-dihydropyrano[2,3-c]quinoline-3,4'-pyrrolidine]-1'-yl]-1-oxonon-8-en-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[1-[10-chloro-5-(hydroxymethyl)-9-methoxy-2'-(2-oxohex-5-en-3-ylcarbamoyl)spiro[1,2-dihydropyrano[2,3-c]quinoline-3,4'-pyrrolidine]-1'-yl]-1-oxonon-8-en-2-yl]carbamate is C=CCCCCCC(NC(=O)OC(C)(C)C)C(=O)N1CC2(CCc3c(c(CO)nc4ccc(OC)c(Cl)c34)O2)CC1C(=O)NC(CC=C)C(C)=O.

What is the InChIKey of tert-butyl N-[1-[10-chloro-5-(hydroxymethyl)-9-methoxy-2'-(2-oxohex-5-en-3-ylcarbamoyl)spiro[1,2-dihydropyrano[2,3-c]quinoline-3,4'-pyrrolidine]-1'-yl]-1-oxonon-8-en-2-yl]carbamate?

The InChIKey is AXYYVGQARKIFKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H51ClN4O8/c1-8-10-11-12-13-15-27(42-36(48)51-37(4,5)6)35(47)43-22-38(20-29(43)34(46)41-25(14-9-2)23(3)45)19-18-24-31-26(16-17-30(49-7)32(31)39)40-28(21-44)33(24)50-38/h8-9,16-17,25,27,29,44H,1-2,10-15,18-22H2,3-7H3,(H,41,46)(H,42,48).

What are the key properties of tert-butyl N-[1-[10-chloro-5-(hydroxymethyl)-9-methoxy-2'-(2-oxohex-5-en-3-ylcarbamoyl)spiro[1,2-dihydropyrano[2,3-c]quinoline-3,4'-pyrrolidine]-1'-yl]-1-oxonon-8-en-2-yl]carbamate?

tert-butyl N-[1-[10-chloro-5-(hydroxymethyl)-9-methoxy-2'-(2-oxohex-5-en-3-ylcarbamoyl)spiro[1,2-dihydropyrano[2,3-c]quinoline-3,4'-pyrrolidine]-1'-yl]-1-oxonon-8-en-2-yl]carbamate has a molecular weight of 727.30 g/mol, XLogP of 5.73, 15 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1-[10-chloro-5-(hydroxymethyl)-9-methoxy-2'-(2-oxohex-5-en-3-ylcarbamoyl)spiro[1,2-dihydropyrano[2,3-c]quinoline-3,4'-pyrrolidine]-1'-yl]-1-oxonon-8-en-2-yl]carbamate is sourced from PubChem (CID 123348231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).