5-chloro-6-[4-(2-methoxypyridine-4-carbonyl)-1,4-diazepan-1-yl]pyridine-3-carboxylic acid

C18H19ClN4O4 — CID 138387802

IUPAC5-chloro-6-[4-(2-methoxypyridine-4-carbonyl)-1,4-diazepan-1-yl]pyridine-3-carboxylic acid
SMILESCOc1cc(C(=O)N2CCCN(c3ncc(C(=O)O)cc3Cl)CC2)ccn1
InChIInChI=1S/C18H19ClN4O4/c1-27-15-10-12(3-4-20-15)17(24)23-6-2-5-22(7-8-23)16-14(19)9-13(11-21-16)18(25)26/h3-4,9-11H,2,5-8H2,1H3,(H,25,26)
InChIKeyJAJXHIOPCMPJED-UHFFFAOYSA-N
MW390.83 g/mol
LogP2.19
Rot. Bonds4

About 5-chloro-6-[4-(2-methoxypyridine-4-carbonyl)-1,4-diazepan-1-yl]pyridine-3-carboxylic acid

5-chloro-6-[4-(2-methoxypyridine-4-carbonyl)-1,4-diazepan-1-yl]pyridine-3-carboxylic acid (PubChem CID 138387802) has the molecular formula C18H19ClN4O4 and a molecular weight of 390.83 g/mol. Its IUPAC name is 5-chloro-6-[4-(2-methoxypyridine-4-carbonyl)-1,4-diazepan-1-yl]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name5-chloro-6-[4-(2-methoxypyridine-4-carbonyl)-1,4-diazepan-1-yl]pyridine-3-carboxylic acid
PubChem CID138387802
Molecular FormulaC18H19ClN4O4
Molecular Weight390.83 g/mol
Exact Mass390.11
IUPAC Name5-chloro-6-[4-(2-methoxypyridine-4-carbonyl)-1,4-diazepan-1-yl]pyridine-3-carboxylic acid
SMILESCOc1cc(C(=O)N2CCCN(c3ncc(C(=O)O)cc3Cl)CC2)ccn1
InChIInChI=1S/C18H19ClN4O4/c1-27-15-10-12(3-4-20-15)17(24)23-6-2-5-22(7-8-23)16-14(19)9-13(11-21-16)18(25)26/h3-4,9-11H,2,5-8H2,1H3,(H,25,26)
InChIKeyJAJXHIOPCMPJED-UHFFFAOYSA-N
XLogP2.19
TPSA95.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.83
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 5-chloro-6-[4-(2-methoxypyridine-4-carbonyl)-1,4-diazepan-1-yl]pyridine-3-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

[4-[3-chloro-5-(piperidine-1-carbonyl)-2-pyridinyl]-1,4-diazepan-1-yl]-phenylmethanone
CID 133270887
[4-(6-aminopyridine-3-carbonyl)-1,4-diazepan-1-yl]-(2-methoxy-4-pyridinyl)methanone
CID 134700221
[4-[6-(azepan-1-yl)pyridazin-3-yl]piperazin-1-yl]-(2-methoxy-4-pyridinyl)methanone
CID 122335043
[5-chloro-6-[4-(4,6-dimethoxy-1,3,5-triazin-2-yl)piperazin-1-yl]-3-pyridinyl]-pyrrolidin-1-ylmethanone
CID 10320691
(2-methoxy-4-pyridinyl)-(4-methylpiperazin-1-yl)methanone
CID 110849835
[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]-[4-(dimethylamino)phenyl]methanone
CID 46680040
5-chloro-6-[4-[(2,6-dimethoxyphenyl)carbamoyl]piperazin-1-yl]pyridine-3-carboxylic acid
CID 141193590
[4-[3-chloro-5-(piperidine-1-carbonyl)-2-pyridinyl]piperazin-1-yl]-(2-hydroxyphenyl)methanone
CID 56584912
[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]-(3,5-difluorophenyl)methanone
CID 46680026
(3-bromo-4-methoxyphenyl)-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone
CID 27826513
(3-hydroxypiperidin-1-yl)-(2-methoxy-4-pyridinyl)methanone
CID 121200431
[(3S)-3-(hydroxymethyl)-3-(2-methoxyethyl)piperidin-1-yl]-(2-methoxy-4-pyridinyl)methanone
CID 97149586

Frequently Asked Questions

What is the IUPAC name of 5-chloro-6-[4-(2-methoxypyridine-4-carbonyl)-1,4-diazepan-1-yl]pyridine-3-carboxylic acid?
The IUPAC name of 5-chloro-6-[4-(2-methoxypyridine-4-carbonyl)-1,4-diazepan-1-yl]pyridine-3-carboxylic acid (CID 138387802) is 5-chloro-6-[4-(2-methoxypyridine-4-carbonyl)-1,4-diazepan-1-yl]pyridine-3-carboxylic acid.
What is the SMILES notation for 5-chloro-6-[4-(2-methoxypyridine-4-carbonyl)-1,4-diazepan-1-yl]pyridine-3-carboxylic acid?
The canonical SMILES for 5-chloro-6-[4-(2-methoxypyridine-4-carbonyl)-1,4-diazepan-1-yl]pyridine-3-carboxylic acid is COc1cc(C(=O)N2CCCN(c3ncc(C(=O)O)cc3Cl)CC2)ccn1.
What is the InChIKey of 5-chloro-6-[4-(2-methoxypyridine-4-carbonyl)-1,4-diazepan-1-yl]pyridine-3-carboxylic acid?
The InChIKey is JAJXHIOPCMPJED-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClN4O4/c1-27-15-10-12(3-4-20-15)17(24)23-6-2-5-22(7-8-23)16-14(19)9-13(11-21-16)18(25)26/h3-4,9-11H,2,5-8H2,1H3,(H,25,26).
What are the key properties of 5-chloro-6-[4-(2-methoxypyridine-4-carbonyl)-1,4-diazepan-1-yl]pyridine-3-carboxylic acid?
5-chloro-6-[4-(2-methoxypyridine-4-carbonyl)-1,4-diazepan-1-yl]pyridine-3-carboxylic acid has a molecular weight of 390.83 g/mol, XLogP of 2.19, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-6-[4-(2-methoxypyridine-4-carbonyl)-1,4-diazepan-1-yl]pyridine-3-carboxylic acid is sourced from PubChem (CID 138387802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).