N-[(1R,2R,5S)-2-hydroxy-5-(3-oxo-1,4-diazepane-1-carbonyl)cyclohexyl]-[1,2,4]triazolo[1,5-a]pyridine-6-carboxamide

C19H24N6O4 — CID 157020094

IUPACN-[(1R,2R,5S)-2-hydroxy-5-(3-oxo-1,4-diazepane-1-carbonyl)cyclohexyl]-[1,2,4]triazolo[1,5-a]pyridine-6-carboxamide
SMILESO=C1CN(C(=O)[C@H]2CC[C@@H](O)[C@H](NC(=O)c3ccc4ncnn4c3)C2)CCCN1
InChIInChI=1S/C19H24N6O4/c26-15-4-2-12(19(29)24-7-1-6-20-17(27)10-24)8-14(15)23-18(28)13-3-5-16-21-11-22-25(16)9-13/h3,5,9,11-12,14-15,26H,1-2,4,6-8,10H2,(H,20,27)(H,23,28)/t12-,14+,15+/m0/s1
InChIKeyNKQGCODJVWWSDF-NWANDNLSSA-N
MW400.44 g/mol
LogP-0.66
Rot. Bonds3

About N-[(1R,2R,5S)-2-hydroxy-5-(3-oxo-1,4-diazepane-1-carbonyl)cyclohexyl]-[1,2,4]triazolo[1,5-a]pyridine-6-carboxamide

N-[(1R,2R,5S)-2-hydroxy-5-(3-oxo-1,4-diazepane-1-carbonyl)cyclohexyl]-[1,2,4]triazolo[1,5-a]pyridine-6-carboxamide (PubChem CID 157020094) has the molecular formula C19H24N6O4 and a molecular weight of 400.44 g/mol. Its IUPAC name is N-[(1R,2R,5S)-2-hydroxy-5-(3-oxo-1,4-diazepane-1-carbonyl)cyclohexyl]-[1,2,4]triazolo[1,5-a]pyridine-6-carboxamide.

Molecular Properties

Compound NameN-[(1R,2R,5S)-2-hydroxy-5-(3-oxo-1,4-diazepane-1-carbonyl)cyclohexyl]-[1,2,4]triazolo[1,5-a]pyridine-6-carboxamide
PubChem CID157020094
Molecular FormulaC19H24N6O4
Molecular Weight400.44 g/mol
Exact Mass400.19
IUPAC NameN-[(1R,2R,5S)-2-hydroxy-5-(3-oxo-1,4-diazepane-1-carbonyl)cyclohexyl]-[1,2,4]triazolo[1,5-a]pyridine-6-carboxamide
SMILESO=C1CN(C(=O)[C@H]2CC[C@@H](O)[C@H](NC(=O)c3ccc4ncnn4c3)C2)CCCN1
InChIInChI=1S/C19H24N6O4/c26-15-4-2-12(19(29)24-7-1-6-20-17(27)10-24)8-14(15)23-18(28)13-3-5-16-21-11-22-25(16)9-13/h3,5,9,11-12,14-15,26H,1-2,4,6-8,10H2,(H,20,27)(H,23,28)/t12-,14+,15+/m0/s1
InChIKeyNKQGCODJVWWSDF-NWANDNLSSA-N
XLogP-0.66
TPSA128.93 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.44
LogP ≤ 5-0.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze N-[(1R,2R,5S)-2-hydroxy-5-(3-oxo-1,4-diazepane-1-carbonyl)cyclohexyl]-[1,2,4]triazolo[1,5-a]pyridine-6-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(1R,2R,5S)-2-hydroxy-5-(3-oxo-1,4-diazepane-1-carbonyl)cyclohexyl]-[1,2,4]triazolo[1,5-a]pyridine-6-carboxamide?
The IUPAC name of N-[(1R,2R,5S)-2-hydroxy-5-(3-oxo-1,4-diazepane-1-carbonyl)cyclohexyl]-[1,2,4]triazolo[1,5-a]pyridine-6-carboxamide (CID 157020094) is N-[(1R,2R,5S)-2-hydroxy-5-(3-oxo-1,4-diazepane-1-carbonyl)cyclohexyl]-[1,2,4]triazolo[1,5-a]pyridine-6-carboxamide.
What is the SMILES notation for N-[(1R,2R,5S)-2-hydroxy-5-(3-oxo-1,4-diazepane-1-carbonyl)cyclohexyl]-[1,2,4]triazolo[1,5-a]pyridine-6-carboxamide?
The canonical SMILES for N-[(1R,2R,5S)-2-hydroxy-5-(3-oxo-1,4-diazepane-1-carbonyl)cyclohexyl]-[1,2,4]triazolo[1,5-a]pyridine-6-carboxamide is O=C1CN(C(=O)[C@H]2CC[C@@H](O)[C@H](NC(=O)c3ccc4ncnn4c3)C2)CCCN1.
What is the InChIKey of N-[(1R,2R,5S)-2-hydroxy-5-(3-oxo-1,4-diazepane-1-carbonyl)cyclohexyl]-[1,2,4]triazolo[1,5-a]pyridine-6-carboxamide?
The InChIKey is NKQGCODJVWWSDF-NWANDNLSSA-N. The full InChI is InChI=1S/C19H24N6O4/c26-15-4-2-12(19(29)24-7-1-6-20-17(27)10-24)8-14(15)23-18(28)13-3-5-16-21-11-22-25(16)9-13/h3,5,9,11-12,14-15,26H,1-2,4,6-8,10H2,(H,20,27)(H,23,28)/t12-,14+,15+/m0/s1.
What are the key properties of N-[(1R,2R,5S)-2-hydroxy-5-(3-oxo-1,4-diazepane-1-carbonyl)cyclohexyl]-[1,2,4]triazolo[1,5-a]pyridine-6-carboxamide?
N-[(1R,2R,5S)-2-hydroxy-5-(3-oxo-1,4-diazepane-1-carbonyl)cyclohexyl]-[1,2,4]triazolo[1,5-a]pyridine-6-carboxamide has a molecular weight of 400.44 g/mol, XLogP of -0.66, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,2R,5S)-2-hydroxy-5-(3-oxo-1,4-diazepane-1-carbonyl)cyclohexyl]-[1,2,4]triazolo[1,5-a]pyridine-6-carboxamide is sourced from PubChem (CID 157020094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).