1'-[(4-propan-2-ylphenyl)methyl]spiro[11-oxa-1,8,14,15-tetrazabicyclo[11.2.1]hexadeca-13(16),14-diene-6,4'-piperidine]-7-one

C25H37N5O2 — CID 110065048

IUPAC1'-[(4-propan-2-ylphenyl)methyl]spiro[11-oxa-1,8,14,15-tetrazabicyclo[11.2.1]hexadeca-13(16),14-diene-6,4'-piperidine]-7-one
SMILESCC(C)c1ccc(CN2CCC3(CCCCn4cc(nn4)COCCNC3=O)CC2)cc1
InChIInChI=1S/C25H37N5O2/c1-20(2)22-7-5-21(6-8-22)17-29-14-10-25(11-15-29)9-3-4-13-30-18-23(27-28-30)19-32-16-12-26-24(25)31/h5-8,18,20H,3-4,9-17,19H2,1-2H3,(H,26,31)
InChIKeyUVBWXAGSJCTWAP-UHFFFAOYSA-N
MW439.60 g/mol
LogP3.50
Rot. Bonds3

About 1'-[(4-propan-2-ylphenyl)methyl]spiro[11-oxa-1,8,14,15-tetrazabicyclo[11.2.1]hexadeca-13(16),14-diene-6,4'-piperidine]-7-one

1'-[(4-propan-2-ylphenyl)methyl]spiro[11-oxa-1,8,14,15-tetrazabicyclo[11.2.1]hexadeca-13(16),14-diene-6,4'-piperidine]-7-one (PubChem CID 110065048) has the molecular formula C25H37N5O2 and a molecular weight of 439.60 g/mol. Its IUPAC name is 1'-[(4-propan-2-ylphenyl)methyl]spiro[11-oxa-1,8,14,15-tetrazabicyclo[11.2.1]hexadeca-13(16),14-diene-6,4'-piperidine]-7-one.

Molecular Properties

Compound Name1'-[(4-propan-2-ylphenyl)methyl]spiro[11-oxa-1,8,14,15-tetrazabicyclo[11.2.1]hexadeca-13(16),14-diene-6,4'-piperidine]-7-one
PubChem CID110065048
Molecular FormulaC25H37N5O2
Molecular Weight439.60 g/mol
Exact Mass439.29
IUPAC Name1'-[(4-propan-2-ylphenyl)methyl]spiro[11-oxa-1,8,14,15-tetrazabicyclo[11.2.1]hexadeca-13(16),14-diene-6,4'-piperidine]-7-one
SMILESCC(C)c1ccc(CN2CCC3(CCCCn4cc(nn4)COCCNC3=O)CC2)cc1
InChIInChI=1S/C25H37N5O2/c1-20(2)22-7-5-21(6-8-22)17-29-14-10-25(11-15-29)9-3-4-13-30-18-23(27-28-30)19-32-16-12-26-24(25)31/h5-8,18,20H,3-4,9-17,19H2,1-2H3,(H,26,31)
InChIKeyUVBWXAGSJCTWAP-UHFFFAOYSA-N
XLogP3.50
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.60
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1'-[(4-propan-2-ylphenyl)methyl]spiro[11-oxa-1,8,14,15-tetrazabicyclo[11.2.1]hexadeca-13(16),14-diene-6,4'-piperidine]-7-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1'-[(4-propan-2-ylphenyl)methyl]spiro[11-oxa-1,8,14,15-tetrazabicyclo[11.2.1]hexadeca-13(16),14-diene-6,4'-piperidine]-7-one?
The IUPAC name of 1'-[(4-propan-2-ylphenyl)methyl]spiro[11-oxa-1,8,14,15-tetrazabicyclo[11.2.1]hexadeca-13(16),14-diene-6,4'-piperidine]-7-one (CID 110065048) is 1'-[(4-propan-2-ylphenyl)methyl]spiro[11-oxa-1,8,14,15-tetrazabicyclo[11.2.1]hexadeca-13(16),14-diene-6,4'-piperidine]-7-one.
What is the SMILES notation for 1'-[(4-propan-2-ylphenyl)methyl]spiro[11-oxa-1,8,14,15-tetrazabicyclo[11.2.1]hexadeca-13(16),14-diene-6,4'-piperidine]-7-one?
The canonical SMILES for 1'-[(4-propan-2-ylphenyl)methyl]spiro[11-oxa-1,8,14,15-tetrazabicyclo[11.2.1]hexadeca-13(16),14-diene-6,4'-piperidine]-7-one is CC(C)c1ccc(CN2CCC3(CCCCn4cc(nn4)COCCNC3=O)CC2)cc1.
What is the InChIKey of 1'-[(4-propan-2-ylphenyl)methyl]spiro[11-oxa-1,8,14,15-tetrazabicyclo[11.2.1]hexadeca-13(16),14-diene-6,4'-piperidine]-7-one?
The InChIKey is UVBWXAGSJCTWAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H37N5O2/c1-20(2)22-7-5-21(6-8-22)17-29-14-10-25(11-15-29)9-3-4-13-30-18-23(27-28-30)19-32-16-12-26-24(25)31/h5-8,18,20H,3-4,9-17,19H2,1-2H3,(H,26,31).
What are the key properties of 1'-[(4-propan-2-ylphenyl)methyl]spiro[11-oxa-1,8,14,15-tetrazabicyclo[11.2.1]hexadeca-13(16),14-diene-6,4'-piperidine]-7-one?
1'-[(4-propan-2-ylphenyl)methyl]spiro[11-oxa-1,8,14,15-tetrazabicyclo[11.2.1]hexadeca-13(16),14-diene-6,4'-piperidine]-7-one has a molecular weight of 439.60 g/mol, XLogP of 3.50, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-[(4-propan-2-ylphenyl)methyl]spiro[11-oxa-1,8,14,15-tetrazabicyclo[11.2.1]hexadeca-13(16),14-diene-6,4'-piperidine]-7-one is sourced from PubChem (CID 110065048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).