tert-butyl 8-[3-[1-[[2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]-4-formylphenoxy]methyl]-6-methyl-5-(2-methylphenyl)cyclohexa-2,4-dien-1-yl]oxypropyl]-2,8-diazaspiro[4.5]decane-2-carboxylate

C45H53ClN4O6 — CID 153342980

About tert-butyl 8-[3-[1-[[2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]-4-formylphenoxy]methyl]-6-methyl-5-(2-methylphenyl)cyclohexa-2,4-dien-1-yl]oxypropyl]-2,8-diazaspiro[4.5]decane-2-carboxylate

tert-butyl 8-[3-[1-[[2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]-4-formylphenoxy]methyl]-6-methyl-5-(2-methylphenyl)cyclohexa-2,4-dien-1-yl]oxypropyl]-2,8-diazaspiro[4.5]decane-2-carboxylate (PubChem CID 153342980) has the molecular formula C45H53ClN4O6 and a molecular weight of 781.39 g/mol. Its IUPAC name is tert-butyl 8-[3-[1-[[2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]-4-formylphenoxy]methyl]-6-methyl-5-(2-methylphenyl)cyclohexa-2,4-dien-1-yl]oxypropyl]-2,8-diazaspiro[4.5]decane-2-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 8-[3-[1-[[2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]-4-formylphenoxy]methyl]-6-methyl-5-(2-methylphenyl)cyclohexa-2,4-dien-1-yl]oxypropyl]-2,8-diazaspiro[4.5]decane-2-carboxylate
• PubChem CID: 153342980
• Molecular Formula: C45H53ClN4O6
• Molecular Weight: 781.39 g/mol
• Exact Mass: 780.37
• IUPAC Name: tert-butyl 8-[3-[1-[[2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]-4-formylphenoxy]methyl]-6-methyl-5-(2-methylphenyl)cyclohexa-2,4-dien-1-yl]oxypropyl]-2,8-diazaspiro[4.5]decane-2-carboxylate
• SMILES: Cc1ccccc1C1=CC=CC(COc2cc(OCc3cncc(C#N)c3)c(C=O)cc2Cl)(OCCCN2CCC3(CC2)CCN(C(=O)OC(C)(C)C)C3)C1C
• InChI: InChI=1S/C45H53ClN4O6/c1-32-10-6-7-11-37(32)38-12-8-13-45(33(38)2,31-54-41-24-40(36(28-51)23-39(41)46)53-29-35-22-34(25-47)26-48-27-35)55-21-9-17-49-18-14-44(15-19-49)16-20-50(30-44)42(52)56-43(3,4)5/h6-8,10-13,22-24,26-28,33H,9,14-21,29-31H2,1-5H3
• InChIKey: WYNJPTFLALVWOM-UHFFFAOYSA-N
• XLogP: 8.84
• TPSA: 114.22 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	781.39
LogP ≤ 5	8.84
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 8-[3-[1-[[2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]-4-formylphenoxy]methyl]-6-methyl-5-(2-methylphenyl)cyclohexa-2,4-dien-1-yl]oxypropyl]-2,8-diazaspiro[4.5]decane-2-carboxylate?

The IUPAC name of tert-butyl 8-[3-[1-[[2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]-4-formylphenoxy]methyl]-6-methyl-5-(2-methylphenyl)cyclohexa-2,4-dien-1-yl]oxypropyl]-2,8-diazaspiro[4.5]decane-2-carboxylate (CID 153342980) is tert-butyl 8-[3-[1-[[2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]-4-formylphenoxy]methyl]-6-methyl-5-(2-methylphenyl)cyclohexa-2,4-dien-1-yl]oxypropyl]-2,8-diazaspiro[4.5]decane-2-carboxylate.

What is the SMILES notation for tert-butyl 8-[3-[1-[[2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]-4-formylphenoxy]methyl]-6-methyl-5-(2-methylphenyl)cyclohexa-2,4-dien-1-yl]oxypropyl]-2,8-diazaspiro[4.5]decane-2-carboxylate?

The canonical SMILES for tert-butyl 8-[3-[1-[[2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]-4-formylphenoxy]methyl]-6-methyl-5-(2-methylphenyl)cyclohexa-2,4-dien-1-yl]oxypropyl]-2,8-diazaspiro[4.5]decane-2-carboxylate is Cc1ccccc1C1=CC=CC(COc2cc(OCc3cncc(C#N)c3)c(C=O)cc2Cl)(OCCCN2CCC3(CC2)CCN(C(=O)OC(C)(C)C)C3)C1C.

What is the InChIKey of tert-butyl 8-[3-[1-[[2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]-4-formylphenoxy]methyl]-6-methyl-5-(2-methylphenyl)cyclohexa-2,4-dien-1-yl]oxypropyl]-2,8-diazaspiro[4.5]decane-2-carboxylate?

The InChIKey is WYNJPTFLALVWOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H53ClN4O6/c1-32-10-6-7-11-37(32)38-12-8-13-45(33(38)2,31-54-41-24-40(36(28-51)23-39(41)46)53-29-35-22-34(25-47)26-48-27-35)55-21-9-17-49-18-14-44(15-19-49)16-20-50(30-44)42(52)56-43(3,4)5/h6-8,10-13,22-24,26-28,33H,9,14-21,29-31H2,1-5H3.

What are the key properties of tert-butyl 8-[3-[1-[[2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]-4-formylphenoxy]methyl]-6-methyl-5-(2-methylphenyl)cyclohexa-2,4-dien-1-yl]oxypropyl]-2,8-diazaspiro[4.5]decane-2-carboxylate?

tert-butyl 8-[3-[1-[[2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]-4-formylphenoxy]methyl]-6-methyl-5-(2-methylphenyl)cyclohexa-2,4-dien-1-yl]oxypropyl]-2,8-diazaspiro[4.5]decane-2-carboxylate has a molecular weight of 781.39 g/mol, XLogP of 8.84, 13 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 8-[3-[1-[[2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]-4-formylphenoxy]methyl]-6-methyl-5-(2-methylphenyl)cyclohexa-2,4-dien-1-yl]oxypropyl]-2,8-diazaspiro[4.5]decane-2-carboxylate is sourced from PubChem (CID 153342980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).