1-[4-(4-methoxypyridine-2-carbonyl)-1,4-diazepan-1-yl]-2-methyl-3-(1,2,4-triazol-1-yl)propan-1-one

C18H24N6O3 — CID 135109460

IUPAC1-[4-(4-methoxypyridine-2-carbonyl)-1,4-diazepan-1-yl]-2-methyl-3-(1,2,4-triazol-1-yl)propan-1-one
SMILESCOc1ccnc(C(=O)N2CCCN(C(=O)C(C)Cn3cncn3)CC2)c1
InChIInChI=1S/C18H24N6O3/c1-14(11-24-13-19-12-21-24)17(25)22-6-3-7-23(9-8-22)18(26)16-10-15(27-2)4-5-20-16/h4-5,10,12-14H,3,6-9,11H2,1-2H3
InChIKeyOKGDEJFVOCDQKE-UHFFFAOYSA-N
MW372.43 g/mol
LogP0.69
Rot. Bonds5

About 1-[4-(4-methoxypyridine-2-carbonyl)-1,4-diazepan-1-yl]-2-methyl-3-(1,2,4-triazol-1-yl)propan-1-one

1-[4-(4-methoxypyridine-2-carbonyl)-1,4-diazepan-1-yl]-2-methyl-3-(1,2,4-triazol-1-yl)propan-1-one (PubChem CID 135109460) has the molecular formula C18H24N6O3 and a molecular weight of 372.43 g/mol. Its IUPAC name is 1-[4-(4-methoxypyridine-2-carbonyl)-1,4-diazepan-1-yl]-2-methyl-3-(1,2,4-triazol-1-yl)propan-1-one.

Molecular Properties

Compound Name1-[4-(4-methoxypyridine-2-carbonyl)-1,4-diazepan-1-yl]-2-methyl-3-(1,2,4-triazol-1-yl)propan-1-one
PubChem CID135109460
Molecular FormulaC18H24N6O3
Molecular Weight372.43 g/mol
Exact Mass372.19
IUPAC Name1-[4-(4-methoxypyridine-2-carbonyl)-1,4-diazepan-1-yl]-2-methyl-3-(1,2,4-triazol-1-yl)propan-1-one
SMILESCOc1ccnc(C(=O)N2CCCN(C(=O)C(C)Cn3cncn3)CC2)c1
InChIInChI=1S/C18H24N6O3/c1-14(11-24-13-19-12-21-24)17(25)22-6-3-7-23(9-8-22)18(26)16-10-15(27-2)4-5-20-16/h4-5,10,12-14H,3,6-9,11H2,1-2H3
InChIKeyOKGDEJFVOCDQKE-UHFFFAOYSA-N
XLogP0.69
TPSA93.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.43
LogP ≤ 50.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-methoxypyridine-2-carbonyl)-1,4-diazepan-1-yl]-2-methyl-3-(1,2,4-triazol-1-yl)propan-1-one?
The IUPAC name of 1-[4-(4-methoxypyridine-2-carbonyl)-1,4-diazepan-1-yl]-2-methyl-3-(1,2,4-triazol-1-yl)propan-1-one (CID 135109460) is 1-[4-(4-methoxypyridine-2-carbonyl)-1,4-diazepan-1-yl]-2-methyl-3-(1,2,4-triazol-1-yl)propan-1-one.
What is the SMILES notation for 1-[4-(4-methoxypyridine-2-carbonyl)-1,4-diazepan-1-yl]-2-methyl-3-(1,2,4-triazol-1-yl)propan-1-one?
The canonical SMILES for 1-[4-(4-methoxypyridine-2-carbonyl)-1,4-diazepan-1-yl]-2-methyl-3-(1,2,4-triazol-1-yl)propan-1-one is COc1ccnc(C(=O)N2CCCN(C(=O)C(C)Cn3cncn3)CC2)c1.
What is the InChIKey of 1-[4-(4-methoxypyridine-2-carbonyl)-1,4-diazepan-1-yl]-2-methyl-3-(1,2,4-triazol-1-yl)propan-1-one?
The InChIKey is OKGDEJFVOCDQKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N6O3/c1-14(11-24-13-19-12-21-24)17(25)22-6-3-7-23(9-8-22)18(26)16-10-15(27-2)4-5-20-16/h4-5,10,12-14H,3,6-9,11H2,1-2H3.
What are the key properties of 1-[4-(4-methoxypyridine-2-carbonyl)-1,4-diazepan-1-yl]-2-methyl-3-(1,2,4-triazol-1-yl)propan-1-one?
1-[4-(4-methoxypyridine-2-carbonyl)-1,4-diazepan-1-yl]-2-methyl-3-(1,2,4-triazol-1-yl)propan-1-one has a molecular weight of 372.43 g/mol, XLogP of 0.69, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-methoxypyridine-2-carbonyl)-1,4-diazepan-1-yl]-2-methyl-3-(1,2,4-triazol-1-yl)propan-1-one is sourced from PubChem (CID 135109460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).