1'-[4-(1,2,4-triazol-1-yl)butanoyl]spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,3'-piperidine]-6-one

C24H33N5O3 — CID 133069396

IUPAC1'-[4-(1,2,4-triazol-1-yl)butanoyl]spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,3'-piperidine]-6-one
SMILESO=C(CCCn1cncn1)N1CCCC2(CCCCc3ccccc3OCCNC2=O)C1
InChIInChI=1S/C24H33N5O3/c30-22(10-5-15-29-19-25-18-27-29)28-14-6-12-24(17-28)11-4-3-8-20-7-1-2-9-21(20)32-16-13-26-23(24)31/h1-2,7,9,18-19H,3-6,8,10-17H2,(H,26,31)
InChIKeyULMNHMDPVZXAFG-UHFFFAOYSA-N
MW439.56 g/mol
LogP2.59
Rot. Bonds4

About 1'-[4-(1,2,4-triazol-1-yl)butanoyl]spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,3'-piperidine]-6-one

1'-[4-(1,2,4-triazol-1-yl)butanoyl]spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,3'-piperidine]-6-one (PubChem CID 133069396) has the molecular formula C24H33N5O3 and a molecular weight of 439.56 g/mol. Its IUPAC name is 1'-[4-(1,2,4-triazol-1-yl)butanoyl]spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,3'-piperidine]-6-one.

Molecular Properties

Compound Name1'-[4-(1,2,4-triazol-1-yl)butanoyl]spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,3'-piperidine]-6-one
PubChem CID133069396
Molecular FormulaC24H33N5O3
Molecular Weight439.56 g/mol
Exact Mass439.26
IUPAC Name1'-[4-(1,2,4-triazol-1-yl)butanoyl]spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,3'-piperidine]-6-one
SMILESO=C(CCCn1cncn1)N1CCCC2(CCCCc3ccccc3OCCNC2=O)C1
InChIInChI=1S/C24H33N5O3/c30-22(10-5-15-29-19-25-18-27-29)28-14-6-12-24(17-28)11-4-3-8-20-7-1-2-9-21(20)32-16-13-26-23(24)31/h1-2,7,9,18-19H,3-6,8,10-17H2,(H,26,31)
InChIKeyULMNHMDPVZXAFG-UHFFFAOYSA-N
XLogP2.59
TPSA89.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.56
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1'-[4-(1,2,4-triazol-1-yl)butanoyl]spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,3'-piperidine]-6-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1'-[4-(1,2,4-triazol-1-yl)butanoyl]spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,3'-piperidine]-6-one?
The IUPAC name of 1'-[4-(1,2,4-triazol-1-yl)butanoyl]spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,3'-piperidine]-6-one (CID 133069396) is 1'-[4-(1,2,4-triazol-1-yl)butanoyl]spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,3'-piperidine]-6-one.
What is the SMILES notation for 1'-[4-(1,2,4-triazol-1-yl)butanoyl]spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,3'-piperidine]-6-one?
The canonical SMILES for 1'-[4-(1,2,4-triazol-1-yl)butanoyl]spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,3'-piperidine]-6-one is O=C(CCCn1cncn1)N1CCCC2(CCCCc3ccccc3OCCNC2=O)C1.
What is the InChIKey of 1'-[4-(1,2,4-triazol-1-yl)butanoyl]spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,3'-piperidine]-6-one?
The InChIKey is ULMNHMDPVZXAFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33N5O3/c30-22(10-5-15-29-19-25-18-27-29)28-14-6-12-24(17-28)11-4-3-8-20-7-1-2-9-21(20)32-16-13-26-23(24)31/h1-2,7,9,18-19H,3-6,8,10-17H2,(H,26,31).
What are the key properties of 1'-[4-(1,2,4-triazol-1-yl)butanoyl]spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,3'-piperidine]-6-one?
1'-[4-(1,2,4-triazol-1-yl)butanoyl]spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,3'-piperidine]-6-one has a molecular weight of 439.56 g/mol, XLogP of 2.59, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-[4-(1,2,4-triazol-1-yl)butanoyl]spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,3'-piperidine]-6-one is sourced from PubChem (CID 133069396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).