1-(5-isocyano-2-pyridinyl)-1,4-diazepane;3-(5-methyl-1,2,4-oxadiazol-3-yl)benzoic acid;6-[4-[3-(5-methyl-1,2,4-oxadiazol-3-yl)benzoyl]-1,4-diazepan-1-yl]pyridine-3-carbonitrile

C42H42N12O5 — CID 159083382

IUPAC1-(5-isocyano-2-pyridinyl)-1,4-diazepane;3-(5-methyl-1,2,4-oxadiazol-3-yl)benzoic acid;6-[4-[3-(5-methyl-1,2,4-oxadiazol-3-yl)benzoyl]-1,4-diazepan-1-yl]pyridine-3-carbonitrile
SMILESCc1nc(-c2cccc(C(=O)N3CCCN(c4ccc(C#N)cn4)CC3)c2)no1.Cc1nc(-c2cccc(C(=O)O)c2)no1.[C-]#[N+]c1ccc(N2CCCNCC2)nc1
InChIInChI=1S/C21H20N6O2.C11H14N4.C10H8N2O3/c1-15-24-20(25-29-15)17-4-2-5-18(12-17)21(28)27-9-3-8-26(10-11-27)19-7-6-16(13-22)14-23-19;1-12-10-3-4-11(14-9-10)15-7-2-5-13-6-8-15;1-6-11-9(12-15-6)7-3-2-4-8(5-7)10(13)14/h2,4-7,12,14H,3,8-11H2,1H3;3-4,9,13H,2,5-8H2;2-5H,1H3,(H,13,14)
InChIKeyKBDGMGZCZOZEKH-UHFFFAOYSA-N
MW794.88 g/mol
LogP5.84
Rot. Bonds6

About 1-(5-isocyano-2-pyridinyl)-1,4-diazepane;3-(5-methyl-1,2,4-oxadiazol-3-yl)benzoic acid;6-[4-[3-(5-methyl-1,2,4-oxadiazol-3-yl)benzoyl]-1,4-diazepan-1-yl]pyridine-3-carbonitrile

1-(5-isocyano-2-pyridinyl)-1,4-diazepane;3-(5-methyl-1,2,4-oxadiazol-3-yl)benzoic acid;6-[4-[3-(5-methyl-1,2,4-oxadiazol-3-yl)benzoyl]-1,4-diazepan-1-yl]pyridine-3-carbonitrile (PubChem CID 159083382) has the molecular formula C42H42N12O5 and a molecular weight of 794.88 g/mol. Its IUPAC name is 1-(5-isocyano-2-pyridinyl)-1,4-diazepane;3-(5-methyl-1,2,4-oxadiazol-3-yl)benzoic acid;6-[4-[3-(5-methyl-1,2,4-oxadiazol-3-yl)benzoyl]-1,4-diazepan-1-yl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name1-(5-isocyano-2-pyridinyl)-1,4-diazepane;3-(5-methyl-1,2,4-oxadiazol-3-yl)benzoic acid;6-[4-[3-(5-methyl-1,2,4-oxadiazol-3-yl)benzoyl]-1,4-diazepan-1-yl]pyridine-3-carbonitrile
PubChem CID159083382
Molecular FormulaC42H42N12O5
Molecular Weight794.88 g/mol
Exact Mass794.34
IUPAC Name1-(5-isocyano-2-pyridinyl)-1,4-diazepane;3-(5-methyl-1,2,4-oxadiazol-3-yl)benzoic acid;6-[4-[3-(5-methyl-1,2,4-oxadiazol-3-yl)benzoyl]-1,4-diazepan-1-yl]pyridine-3-carbonitrile
SMILESCc1nc(-c2cccc(C(=O)N3CCCN(c4ccc(C#N)cn4)CC3)c2)no1.Cc1nc(-c2cccc(C(=O)O)c2)no1.[C-]#[N+]c1ccc(N2CCCNCC2)nc1
InChIInChI=1S/C21H20N6O2.C11H14N4.C10H8N2O3/c1-15-24-20(25-29-15)17-4-2-5-18(12-17)21(28)27-9-3-8-26(10-11-27)19-7-6-16(13-22)14-23-19;1-12-10-3-4-11(14-9-10)15-7-2-5-13-6-8-15;1-6-11-9(12-15-6)7-3-2-4-8(5-7)10(13)14/h2,4-7,12,14H,3,8-11H2,1H3;3-4,9,13H,2,5-8H2;2-5H,1H3,(H,13,14)
InChIKeyKBDGMGZCZOZEKH-UHFFFAOYSA-N
XLogP5.84
TPSA207.89 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds6
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500794.88
LogP ≤ 55.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(5-isocyano-2-pyridinyl)-1,4-diazepane;3-(5-methyl-1,2,4-oxadiazol-3-yl)benzoic acid;6-[4-[3-(5-methyl-1,2,4-oxadiazol-3-yl)benzoyl]-1,4-diazepan-1-yl]pyridine-3-carbonitrile?
The IUPAC name of 1-(5-isocyano-2-pyridinyl)-1,4-diazepane;3-(5-methyl-1,2,4-oxadiazol-3-yl)benzoic acid;6-[4-[3-(5-methyl-1,2,4-oxadiazol-3-yl)benzoyl]-1,4-diazepan-1-yl]pyridine-3-carbonitrile (CID 159083382) is 1-(5-isocyano-2-pyridinyl)-1,4-diazepane;3-(5-methyl-1,2,4-oxadiazol-3-yl)benzoic acid;6-[4-[3-(5-methyl-1,2,4-oxadiazol-3-yl)benzoyl]-1,4-diazepan-1-yl]pyridine-3-carbonitrile.
What is the SMILES notation for 1-(5-isocyano-2-pyridinyl)-1,4-diazepane;3-(5-methyl-1,2,4-oxadiazol-3-yl)benzoic acid;6-[4-[3-(5-methyl-1,2,4-oxadiazol-3-yl)benzoyl]-1,4-diazepan-1-yl]pyridine-3-carbonitrile?
The canonical SMILES for 1-(5-isocyano-2-pyridinyl)-1,4-diazepane;3-(5-methyl-1,2,4-oxadiazol-3-yl)benzoic acid;6-[4-[3-(5-methyl-1,2,4-oxadiazol-3-yl)benzoyl]-1,4-diazepan-1-yl]pyridine-3-carbonitrile is Cc1nc(-c2cccc(C(=O)N3CCCN(c4ccc(C#N)cn4)CC3)c2)no1.Cc1nc(-c2cccc(C(=O)O)c2)no1.[C-]#[N+]c1ccc(N2CCCNCC2)nc1.
What is the InChIKey of 1-(5-isocyano-2-pyridinyl)-1,4-diazepane;3-(5-methyl-1,2,4-oxadiazol-3-yl)benzoic acid;6-[4-[3-(5-methyl-1,2,4-oxadiazol-3-yl)benzoyl]-1,4-diazepan-1-yl]pyridine-3-carbonitrile?
The InChIKey is KBDGMGZCZOZEKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N6O2.C11H14N4.C10H8N2O3/c1-15-24-20(25-29-15)17-4-2-5-18(12-17)21(28)27-9-3-8-26(10-11-27)19-7-6-16(13-22)14-23-19;1-12-10-3-4-11(14-9-10)15-7-2-5-13-6-8-15;1-6-11-9(12-15-6)7-3-2-4-8(5-7)10(13)14/h2,4-7,12,14H,3,8-11H2,1H3;3-4,9,13H,2,5-8H2;2-5H,1H3,(H,13,14).
What are the key properties of 1-(5-isocyano-2-pyridinyl)-1,4-diazepane;3-(5-methyl-1,2,4-oxadiazol-3-yl)benzoic acid;6-[4-[3-(5-methyl-1,2,4-oxadiazol-3-yl)benzoyl]-1,4-diazepan-1-yl]pyridine-3-carbonitrile?
1-(5-isocyano-2-pyridinyl)-1,4-diazepane;3-(5-methyl-1,2,4-oxadiazol-3-yl)benzoic acid;6-[4-[3-(5-methyl-1,2,4-oxadiazol-3-yl)benzoyl]-1,4-diazepan-1-yl]pyridine-3-carbonitrile has a molecular weight of 794.88 g/mol, XLogP of 5.84, 6 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-isocyano-2-pyridinyl)-1,4-diazepane;3-(5-methyl-1,2,4-oxadiazol-3-yl)benzoic acid;6-[4-[3-(5-methyl-1,2,4-oxadiazol-3-yl)benzoyl]-1,4-diazepan-1-yl]pyridine-3-carbonitrile is sourced from PubChem (CID 159083382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).