N-[5-cyano-4-(2-methoxyethoxy)-2-pyridinyl]-2-formyl-5,6,7,8-tetrahydropyrido[2,3-b]azepine-9-carboxamide

C20H21N5O4 — CID 118036287

IUPACN-[5-cyano-4-(2-methoxyethoxy)-2-pyridinyl]-2-formyl-5,6,7,8-tetrahydropyrido[2,3-b]azepine-9-carboxamide
SMILESCOCCOc1cc(NC(=O)N2CCCCc3ccc(C=O)nc32)ncc1C#N
InChIInChI=1S/C20H21N5O4/c1-28-8-9-29-17-10-18(22-12-15(17)11-21)24-20(27)25-7-3-2-4-14-5-6-16(13-26)23-19(14)25/h5-6,10,12-13H,2-4,7-9H2,1H3,(H,22,24,27)
InChIKeyZGHWCZVWPOCEJO-UHFFFAOYSA-N
MW395.42 g/mol
LogP2.56
Rot. Bonds6

About N-[5-cyano-4-(2-methoxyethoxy)-2-pyridinyl]-2-formyl-5,6,7,8-tetrahydropyrido[2,3-b]azepine-9-carboxamide

N-[5-cyano-4-(2-methoxyethoxy)-2-pyridinyl]-2-formyl-5,6,7,8-tetrahydropyrido[2,3-b]azepine-9-carboxamide (PubChem CID 118036287) has the molecular formula C20H21N5O4 and a molecular weight of 395.42 g/mol. Its IUPAC name is N-[5-cyano-4-(2-methoxyethoxy)-2-pyridinyl]-2-formyl-5,6,7,8-tetrahydropyrido[2,3-b]azepine-9-carboxamide.

Molecular Properties

Compound NameN-[5-cyano-4-(2-methoxyethoxy)-2-pyridinyl]-2-formyl-5,6,7,8-tetrahydropyrido[2,3-b]azepine-9-carboxamide
PubChem CID118036287
Molecular FormulaC20H21N5O4
Molecular Weight395.42 g/mol
Exact Mass395.16
IUPAC NameN-[5-cyano-4-(2-methoxyethoxy)-2-pyridinyl]-2-formyl-5,6,7,8-tetrahydropyrido[2,3-b]azepine-9-carboxamide
SMILESCOCCOc1cc(NC(=O)N2CCCCc3ccc(C=O)nc32)ncc1C#N
InChIInChI=1S/C20H21N5O4/c1-28-8-9-29-17-10-18(22-12-15(17)11-21)24-20(27)25-7-3-2-4-14-5-6-16(13-26)23-19(14)25/h5-6,10,12-13H,2-4,7-9H2,1H3,(H,22,24,27)
InChIKeyZGHWCZVWPOCEJO-UHFFFAOYSA-N
XLogP2.56
TPSA117.44 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.42
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[5-cyano-4-(2-methoxyethoxy)-2-pyridinyl]-2-formyl-5,6,7,8-tetrahydropyrido[2,3-b]azepine-9-carboxamide?
The IUPAC name of N-[5-cyano-4-(2-methoxyethoxy)-2-pyridinyl]-2-formyl-5,6,7,8-tetrahydropyrido[2,3-b]azepine-9-carboxamide (CID 118036287) is N-[5-cyano-4-(2-methoxyethoxy)-2-pyridinyl]-2-formyl-5,6,7,8-tetrahydropyrido[2,3-b]azepine-9-carboxamide.
What is the SMILES notation for N-[5-cyano-4-(2-methoxyethoxy)-2-pyridinyl]-2-formyl-5,6,7,8-tetrahydropyrido[2,3-b]azepine-9-carboxamide?
The canonical SMILES for N-[5-cyano-4-(2-methoxyethoxy)-2-pyridinyl]-2-formyl-5,6,7,8-tetrahydropyrido[2,3-b]azepine-9-carboxamide is COCCOc1cc(NC(=O)N2CCCCc3ccc(C=O)nc32)ncc1C#N.
What is the InChIKey of N-[5-cyano-4-(2-methoxyethoxy)-2-pyridinyl]-2-formyl-5,6,7,8-tetrahydropyrido[2,3-b]azepine-9-carboxamide?
The InChIKey is ZGHWCZVWPOCEJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N5O4/c1-28-8-9-29-17-10-18(22-12-15(17)11-21)24-20(27)25-7-3-2-4-14-5-6-16(13-26)23-19(14)25/h5-6,10,12-13H,2-4,7-9H2,1H3,(H,22,24,27).
What are the key properties of N-[5-cyano-4-(2-methoxyethoxy)-2-pyridinyl]-2-formyl-5,6,7,8-tetrahydropyrido[2,3-b]azepine-9-carboxamide?
N-[5-cyano-4-(2-methoxyethoxy)-2-pyridinyl]-2-formyl-5,6,7,8-tetrahydropyrido[2,3-b]azepine-9-carboxamide has a molecular weight of 395.42 g/mol, XLogP of 2.56, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-cyano-4-(2-methoxyethoxy)-2-pyridinyl]-2-formyl-5,6,7,8-tetrahydropyrido[2,3-b]azepine-9-carboxamide is sourced from PubChem (CID 118036287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).