N-(1-adamantyl)-5-methyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide

C19H28N4O — CID 50980018

IUPACN-(1-adamantyl)-5-methyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide
SMILESCN1CCCn2nc(C(=O)NC34CC5CC(CC(C5)C3)C4)cc2C1
InChIInChI=1S/C19H28N4O/c1-22-3-2-4-23-16(12-22)8-17(21-23)18(24)20-19-9-13-5-14(10-19)7-15(6-13)11-19/h8,13-15H,2-7,9-12H2,1H3,(H,20,24)
InChIKeyNIBNGUCCHBVLMH-UHFFFAOYSA-N
MW328.46 g/mol
LogP2.42
Rot. Bonds2

About N-(1-adamantyl)-5-methyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide

N-(1-adamantyl)-5-methyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide (PubChem CID 50980018) has the molecular formula C19H28N4O and a molecular weight of 328.46 g/mol. Its IUPAC name is N-(1-adamantyl)-5-methyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide.

Molecular Properties

Compound NameN-(1-adamantyl)-5-methyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide
PubChem CID50980018
Molecular FormulaC19H28N4O
Molecular Weight328.46 g/mol
Exact Mass328.23
IUPAC NameN-(1-adamantyl)-5-methyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide
SMILESCN1CCCn2nc(C(=O)NC34CC5CC(CC(C5)C3)C4)cc2C1
InChIInChI=1S/C19H28N4O/c1-22-3-2-4-23-16(12-22)8-17(21-23)18(24)20-19-9-13-5-14(10-19)7-15(6-13)11-19/h8,13-15H,2-7,9-12H2,1H3,(H,20,24)
InChIKeyNIBNGUCCHBVLMH-UHFFFAOYSA-N
XLogP2.42
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.46
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(1-adamantyl)-5-methyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide?
The IUPAC name of N-(1-adamantyl)-5-methyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide (CID 50980018) is N-(1-adamantyl)-5-methyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide.
What is the SMILES notation for N-(1-adamantyl)-5-methyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide?
The canonical SMILES for N-(1-adamantyl)-5-methyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide is CN1CCCn2nc(C(=O)NC34CC5CC(CC(C5)C3)C4)cc2C1.
What is the InChIKey of N-(1-adamantyl)-5-methyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide?
The InChIKey is NIBNGUCCHBVLMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N4O/c1-22-3-2-4-23-16(12-22)8-17(21-23)18(24)20-19-9-13-5-14(10-19)7-15(6-13)11-19/h8,13-15H,2-7,9-12H2,1H3,(H,20,24).
What are the key properties of N-(1-adamantyl)-5-methyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide?
N-(1-adamantyl)-5-methyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide has a molecular weight of 328.46 g/mol, XLogP of 2.42, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-adamantyl)-5-methyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide is sourced from PubChem (CID 50980018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).