1-(4-hydroxypiperidin-1-yl)-3-(5-pent-2-ynyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)propan-1-one

C20H30N4O2 — CID 70732257

IUPAC1-(4-hydroxypiperidin-1-yl)-3-(5-pent-2-ynyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)propan-1-one
SMILESCCC#CCN1CCCn2nc(CCC(=O)N3CCC(O)CC3)cc2C1
InChIInChI=1S/C20H30N4O2/c1-2-3-4-10-22-11-5-12-24-18(16-22)15-17(21-24)6-7-20(26)23-13-8-19(25)9-14-23/h15,19,25H,2,5-14,16H2,1H3
InChIKeyVKGPMZBKJYNABV-UHFFFAOYSA-N
MW358.49 g/mol
LogP1.42
Rot. Bonds4

About 1-(4-hydroxypiperidin-1-yl)-3-(5-pent-2-ynyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)propan-1-one

1-(4-hydroxypiperidin-1-yl)-3-(5-pent-2-ynyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)propan-1-one (PubChem CID 70732257) has the molecular formula C20H30N4O2 and a molecular weight of 358.49 g/mol. Its IUPAC name is 1-(4-hydroxypiperidin-1-yl)-3-(5-pent-2-ynyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)propan-1-one.

Molecular Properties

Compound Name1-(4-hydroxypiperidin-1-yl)-3-(5-pent-2-ynyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)propan-1-one
PubChem CID70732257
Molecular FormulaC20H30N4O2
Molecular Weight358.49 g/mol
Exact Mass358.24
IUPAC Name1-(4-hydroxypiperidin-1-yl)-3-(5-pent-2-ynyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)propan-1-one
SMILESCCC#CCN1CCCn2nc(CCC(=O)N3CCC(O)CC3)cc2C1
InChIInChI=1S/C20H30N4O2/c1-2-3-4-10-22-11-5-12-24-18(16-22)15-17(21-24)6-7-20(26)23-13-8-19(25)9-14-23/h15,19,25H,2,5-14,16H2,1H3
InChIKeyVKGPMZBKJYNABV-UHFFFAOYSA-N
XLogP1.42
TPSA61.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.49
LogP ≤ 51.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(4-hydroxypiperidin-1-yl)-3-(5-pent-2-ynyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)propan-1-one?
The IUPAC name of 1-(4-hydroxypiperidin-1-yl)-3-(5-pent-2-ynyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)propan-1-one (CID 70732257) is 1-(4-hydroxypiperidin-1-yl)-3-(5-pent-2-ynyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)propan-1-one.
What is the SMILES notation for 1-(4-hydroxypiperidin-1-yl)-3-(5-pent-2-ynyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)propan-1-one?
The canonical SMILES for 1-(4-hydroxypiperidin-1-yl)-3-(5-pent-2-ynyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)propan-1-one is CCC#CCN1CCCn2nc(CCC(=O)N3CCC(O)CC3)cc2C1.
What is the InChIKey of 1-(4-hydroxypiperidin-1-yl)-3-(5-pent-2-ynyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)propan-1-one?
The InChIKey is VKGPMZBKJYNABV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N4O2/c1-2-3-4-10-22-11-5-12-24-18(16-22)15-17(21-24)6-7-20(26)23-13-8-19(25)9-14-23/h15,19,25H,2,5-14,16H2,1H3.
What are the key properties of 1-(4-hydroxypiperidin-1-yl)-3-(5-pent-2-ynyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)propan-1-one?
1-(4-hydroxypiperidin-1-yl)-3-(5-pent-2-ynyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)propan-1-one has a molecular weight of 358.49 g/mol, XLogP of 1.42, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-hydroxypiperidin-1-yl)-3-(5-pent-2-ynyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)propan-1-one is sourced from PubChem (CID 70732257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).