6-[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]pyridine-2-carboxamide

C17H21N5O — CID 173077858

IUPAC6-[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]pyridine-2-carboxamide
SMILESNC(=O)c1cccc(N2CCCN(Cc3ccncc3)CC2)n1
InChIInChI=1S/C17H21N5O/c18-17(23)15-3-1-4-16(20-15)22-10-2-9-21(11-12-22)13-14-5-7-19-8-6-14/h1,3-8H,2,9-13H2,(H2,18,23)
InChIKeyDEDNBIZWSMJGIP-UHFFFAOYSA-N
MW311.39 g/mol
LogP1.29
Rot. Bonds4

About 6-[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]pyridine-2-carboxamide

6-[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]pyridine-2-carboxamide (PubChem CID 173077858) has the molecular formula C17H21N5O and a molecular weight of 311.39 g/mol. Its IUPAC name is 6-[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]pyridine-2-carboxamide.

Molecular Properties

Compound Name6-[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]pyridine-2-carboxamide
PubChem CID173077858
Molecular FormulaC17H21N5O
Molecular Weight311.39 g/mol
Exact Mass311.17
IUPAC Name6-[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]pyridine-2-carboxamide
SMILESNC(=O)c1cccc(N2CCCN(Cc3ccncc3)CC2)n1
InChIInChI=1S/C17H21N5O/c18-17(23)15-3-1-4-16(20-15)22-10-2-9-21(11-12-22)13-14-5-7-19-8-6-14/h1,3-8H,2,9-13H2,(H2,18,23)
InChIKeyDEDNBIZWSMJGIP-UHFFFAOYSA-N
XLogP1.29
TPSA75.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.39
LogP ≤ 51.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

6-[4-[(2,3-difluorophenyl)methyl]-1,4-diazepan-1-yl]pyridine-2-carboxamide
CID 173077876
6-(azepan-1-yl)pyridine-2-carboxamide
CID 173077887
1-pyridin-2-yl-4-(pyridin-4-ylmethyl)-1,4-diazepane
CID 95811327
6-[4-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]pyridine-2-carboxamide
CID 173077885
6-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]pyrazine-2-carboxamide
CID 133358244
6-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]pyridine-2-carboxylic acid
CID 122052717
6-[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]-1H-pyrrolo[2,3-b]pyridine
CID 56886048
[4-(pyridin-4-ylmethyl)piperazin-1-yl]-(6-pyrrolidin-1-ylpyridazin-3-yl)methanone
CID 121027865
1-benzyl-4-(6-fluoro-2-pyridinyl)-1,4-diazepane
CID 130624204
2-[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]acetic acid
CID 62823811
4-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]pyridine-2-carboxamide
CID 133313578
4-[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]pyridine-2-carboxamide
CID 133313581

Frequently Asked Questions

What is the IUPAC name of 6-[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]pyridine-2-carboxamide?
The IUPAC name of 6-[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]pyridine-2-carboxamide (CID 173077858) is 6-[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]pyridine-2-carboxamide.
What is the SMILES notation for 6-[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]pyridine-2-carboxamide?
The canonical SMILES for 6-[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]pyridine-2-carboxamide is NC(=O)c1cccc(N2CCCN(Cc3ccncc3)CC2)n1.
What is the InChIKey of 6-[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]pyridine-2-carboxamide?
The InChIKey is DEDNBIZWSMJGIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N5O/c18-17(23)15-3-1-4-16(20-15)22-10-2-9-21(11-12-22)13-14-5-7-19-8-6-14/h1,3-8H,2,9-13H2,(H2,18,23).
What are the key properties of 6-[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]pyridine-2-carboxamide?
6-[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]pyridine-2-carboxamide has a molecular weight of 311.39 g/mol, XLogP of 1.29, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]pyridine-2-carboxamide is sourced from PubChem (CID 173077858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).