9-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl)-6-oxa-9-azaspiro[4.5]decane

C16H26N4O — CID 56890940

IUPAC9-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl)-6-oxa-9-azaspiro[4.5]decane
SMILESc1c(CN2CCOC3(CCCC3)C2)nn2c1CNCCC2
InChIInChI=1S/C16H26N4O/c1-2-5-16(4-1)13-19(8-9-21-16)12-14-10-15-11-17-6-3-7-20(15)18-14/h10,17H,1-9,11-13H2
InChIKeyCFGQMPVABCRQRS-UHFFFAOYSA-N
MW290.41 g/mol
LogP1.52
Rot. Bonds2

About 9-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl)-6-oxa-9-azaspiro[4.5]decane

9-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl)-6-oxa-9-azaspiro[4.5]decane (PubChem CID 56890940) has the molecular formula C16H26N4O and a molecular weight of 290.41 g/mol. Its IUPAC name is 9-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl)-6-oxa-9-azaspiro[4.5]decane.

Molecular Properties

Compound Name9-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl)-6-oxa-9-azaspiro[4.5]decane
PubChem CID56890940
Molecular FormulaC16H26N4O
Molecular Weight290.41 g/mol
Exact Mass290.21
IUPAC Name9-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl)-6-oxa-9-azaspiro[4.5]decane
SMILESc1c(CN2CCOC3(CCCC3)C2)nn2c1CNCCC2
InChIInChI=1S/C16H26N4O/c1-2-5-16(4-1)13-19(8-9-21-16)12-14-10-15-11-17-6-3-7-20(15)18-14/h10,17H,1-9,11-13H2
InChIKeyCFGQMPVABCRQRS-UHFFFAOYSA-N
XLogP1.52
TPSA42.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.41
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 9-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl)-6-oxa-9-azaspiro[4.5]decane?
The IUPAC name of 9-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl)-6-oxa-9-azaspiro[4.5]decane (CID 56890940) is 9-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl)-6-oxa-9-azaspiro[4.5]decane.
What is the SMILES notation for 9-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl)-6-oxa-9-azaspiro[4.5]decane?
The canonical SMILES for 9-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl)-6-oxa-9-azaspiro[4.5]decane is c1c(CN2CCOC3(CCCC3)C2)nn2c1CNCCC2.
What is the InChIKey of 9-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl)-6-oxa-9-azaspiro[4.5]decane?
The InChIKey is CFGQMPVABCRQRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N4O/c1-2-5-16(4-1)13-19(8-9-21-16)12-14-10-15-11-17-6-3-7-20(15)18-14/h10,17H,1-9,11-13H2.
What are the key properties of 9-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl)-6-oxa-9-azaspiro[4.5]decane?
9-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl)-6-oxa-9-azaspiro[4.5]decane has a molecular weight of 290.41 g/mol, XLogP of 1.52, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl)-6-oxa-9-azaspiro[4.5]decane is sourced from PubChem (CID 56890940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).