(4-tert-butylcyclohexyl) 6-[4-(3-oxo-4-pyridin-2-ylbutyl)phenyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate

C39H48N2O4 — CID 71081558

About (4-tert-butylcyclohexyl) 6-[4-(3-oxo-4-pyridin-2-ylbutyl)phenyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate

(4-tert-butylcyclohexyl) 6-[4-(3-oxo-4-pyridin-2-ylbutyl)phenyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate (PubChem CID 71081558) has the molecular formula C39H48N2O4 and a molecular weight of 608.82 g/mol. Its IUPAC name is (4-tert-butylcyclohexyl) 6-[4-(3-oxo-4-pyridin-2-ylbutyl)phenyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate.

Molecular Properties

• Compound Name: (4-tert-butylcyclohexyl) 6-[4-(3-oxo-4-pyridin-2-ylbutyl)phenyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate
• PubChem CID: 71081558
• Molecular Formula: C39H48N2O4
• Molecular Weight: 608.82 g/mol
• Exact Mass: 608.36
• IUPAC Name: (4-tert-butylcyclohexyl) 6-[4-(3-oxo-4-pyridin-2-ylbutyl)phenyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate
• SMILES: CC(C)(C)C1CCC(OC(=O)N2CCC3(CCc4cc(-c5ccc(CCC(=O)Cc6ccccn6)cc5)ccc4O3)CC2)CC1
• InChI: InChI=1S/C39H48N2O4/c1-38(2,3)32-13-16-35(17-14-32)44-37(43)41-24-21-39(22-25-41)20-19-31-26-30(12-18-36(31)45-39)29-10-7-28(8-11-29)9-15-34(42)27-33-6-4-5-23-40-33/h4-8,10-12,18,23,26,32,35H,9,13-17,19-22,24-25,27H2,1-3H3
• InChIKey: VAXFYMKLBOQCIB-UHFFFAOYSA-N
• XLogP: 8.39
• TPSA: 68.73 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	608.82
LogP ≤ 5	8.39
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (4-tert-butylcyclohexyl) 6-[4-(3-oxo-4-pyridin-2-ylbutyl)phenyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate?

The IUPAC name of (4-tert-butylcyclohexyl) 6-[4-(3-oxo-4-pyridin-2-ylbutyl)phenyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate (CID 71081558) is (4-tert-butylcyclohexyl) 6-[4-(3-oxo-4-pyridin-2-ylbutyl)phenyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate.

What is the SMILES notation for (4-tert-butylcyclohexyl) 6-[4-(3-oxo-4-pyridin-2-ylbutyl)phenyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate?

The canonical SMILES for (4-tert-butylcyclohexyl) 6-[4-(3-oxo-4-pyridin-2-ylbutyl)phenyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate is CC(C)(C)C1CCC(OC(=O)N2CCC3(CCc4cc(-c5ccc(CCC(=O)Cc6ccccn6)cc5)ccc4O3)CC2)CC1.

What is the InChIKey of (4-tert-butylcyclohexyl) 6-[4-(3-oxo-4-pyridin-2-ylbutyl)phenyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate?

The InChIKey is VAXFYMKLBOQCIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H48N2O4/c1-38(2,3)32-13-16-35(17-14-32)44-37(43)41-24-21-39(22-25-41)20-19-31-26-30(12-18-36(31)45-39)29-10-7-28(8-11-29)9-15-34(42)27-33-6-4-5-23-40-33/h4-8,10-12,18,23,26,32,35H,9,13-17,19-22,24-25,27H2,1-3H3.

What are the key properties of (4-tert-butylcyclohexyl) 6-[4-(3-oxo-4-pyridin-2-ylbutyl)phenyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate?

(4-tert-butylcyclohexyl) 6-[4-(3-oxo-4-pyridin-2-ylbutyl)phenyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate has a molecular weight of 608.82 g/mol, XLogP of 8.39, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4-tert-butylcyclohexyl) 6-[4-(3-oxo-4-pyridin-2-ylbutyl)phenyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate is sourced from PubChem (CID 71081558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).