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

C22H33N7O3 — CID 133071479

IUPAC1'-(1-propylpyrazole-4-carbonyl)spiro[11-oxa-1,8,14,15-tetrazabicyclo[11.2.1]hexadeca-13(16),14-diene-6,4'-piperidine]-7-one
SMILESCCCn1cc(C(=O)N2CCC3(CCCCn4cc(nn4)COCCNC3=O)CC2)cn1
InChIInChI=1S/C22H33N7O3/c1-2-9-28-15-18(14-24-28)20(30)27-11-6-22(7-12-27)5-3-4-10-29-16-19(25-26-29)17-32-13-8-23-21(22)31/h14-16H,2-13,17H2,1H3,(H,23,31)
InChIKeyBPTSTQTURLMGOI-UHFFFAOYSA-N
MW443.55 g/mol
LogP1.62
Rot. Bonds3

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

1'-(1-propylpyrazole-4-carbonyl)spiro[11-oxa-1,8,14,15-tetrazabicyclo[11.2.1]hexadeca-13(16),14-diene-6,4'-piperidine]-7-one (PubChem CID 133071479) has the molecular formula C22H33N7O3 and a molecular weight of 443.55 g/mol. Its IUPAC name is 1'-(1-propylpyrazole-4-carbonyl)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'-(1-propylpyrazole-4-carbonyl)spiro[11-oxa-1,8,14,15-tetrazabicyclo[11.2.1]hexadeca-13(16),14-diene-6,4'-piperidine]-7-one
PubChem CID133071479
Molecular FormulaC22H33N7O3
Molecular Weight443.55 g/mol
Exact Mass443.26
IUPAC Name1'-(1-propylpyrazole-4-carbonyl)spiro[11-oxa-1,8,14,15-tetrazabicyclo[11.2.1]hexadeca-13(16),14-diene-6,4'-piperidine]-7-one
SMILESCCCn1cc(C(=O)N2CCC3(CCCCn4cc(nn4)COCCNC3=O)CC2)cn1
InChIInChI=1S/C22H33N7O3/c1-2-9-28-15-18(14-24-28)20(30)27-11-6-22(7-12-27)5-3-4-10-29-16-19(25-26-29)17-32-13-8-23-21(22)31/h14-16H,2-13,17H2,1H3,(H,23,31)
InChIKeyBPTSTQTURLMGOI-UHFFFAOYSA-N
XLogP1.62
TPSA107.17 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.55
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 1'-(1-propylpyrazole-4-carbonyl)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'-(1-propylpyrazole-4-carbonyl)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'-(1-propylpyrazole-4-carbonyl)spiro[11-oxa-1,8,14,15-tetrazabicyclo[11.2.1]hexadeca-13(16),14-diene-6,4'-piperidine]-7-one (CID 133071479) is 1'-(1-propylpyrazole-4-carbonyl)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'-(1-propylpyrazole-4-carbonyl)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'-(1-propylpyrazole-4-carbonyl)spiro[11-oxa-1,8,14,15-tetrazabicyclo[11.2.1]hexadeca-13(16),14-diene-6,4'-piperidine]-7-one is CCCn1cc(C(=O)N2CCC3(CCCCn4cc(nn4)COCCNC3=O)CC2)cn1.
What is the InChIKey of 1'-(1-propylpyrazole-4-carbonyl)spiro[11-oxa-1,8,14,15-tetrazabicyclo[11.2.1]hexadeca-13(16),14-diene-6,4'-piperidine]-7-one?
The InChIKey is BPTSTQTURLMGOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33N7O3/c1-2-9-28-15-18(14-24-28)20(30)27-11-6-22(7-12-27)5-3-4-10-29-16-19(25-26-29)17-32-13-8-23-21(22)31/h14-16H,2-13,17H2,1H3,(H,23,31).
What are the key properties of 1'-(1-propylpyrazole-4-carbonyl)spiro[11-oxa-1,8,14,15-tetrazabicyclo[11.2.1]hexadeca-13(16),14-diene-6,4'-piperidine]-7-one?
1'-(1-propylpyrazole-4-carbonyl)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 443.55 g/mol, XLogP of 1.62, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-(1-propylpyrazole-4-carbonyl)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 133071479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).