2-(dimethylamino)-7-[(6-methyl-2-pyridinyl)methyl]-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxylic acid

C19H24N4O2 — CID 97463970

IUPAC2-(dimethylamino)-7-[(6-methyl-2-pyridinyl)methyl]-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxylic acid
SMILESCc1cccc(CN2CCc3cc(C(=O)O)c(N(C)C)nc3CC2)n1
InChIInChI=1S/C19H24N4O2/c1-13-5-4-6-15(20-13)12-23-9-7-14-11-16(19(24)25)18(22(2)3)21-17(14)8-10-23/h4-6,11H,7-10,12H2,1-3H3,(H,24,25)
InChIKeyJQZJTAOHDNBQJI-UHFFFAOYSA-N
MW340.43 g/mol
LogP2.15
Rot. Bonds4

About 2-(dimethylamino)-7-[(6-methyl-2-pyridinyl)methyl]-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxylic acid

2-(dimethylamino)-7-[(6-methyl-2-pyridinyl)methyl]-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxylic acid (PubChem CID 97463970) has the molecular formula C19H24N4O2 and a molecular weight of 340.43 g/mol. Its IUPAC name is 2-(dimethylamino)-7-[(6-methyl-2-pyridinyl)methyl]-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxylic acid.

Molecular Properties

Compound Name2-(dimethylamino)-7-[(6-methyl-2-pyridinyl)methyl]-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxylic acid
PubChem CID97463970
Molecular FormulaC19H24N4O2
Molecular Weight340.43 g/mol
Exact Mass340.19
IUPAC Name2-(dimethylamino)-7-[(6-methyl-2-pyridinyl)methyl]-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxylic acid
SMILESCc1cccc(CN2CCc3cc(C(=O)O)c(N(C)C)nc3CC2)n1
InChIInChI=1S/C19H24N4O2/c1-13-5-4-6-15(20-13)12-23-9-7-14-11-16(19(24)25)18(22(2)3)21-17(14)8-10-23/h4-6,11H,7-10,12H2,1-3H3,(H,24,25)
InChIKeyJQZJTAOHDNBQJI-UHFFFAOYSA-N
XLogP2.15
TPSA69.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.43
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(dimethylamino)-7-[(6-methyl-2-pyridinyl)methyl]-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxylic acid?
The IUPAC name of 2-(dimethylamino)-7-[(6-methyl-2-pyridinyl)methyl]-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxylic acid (CID 97463970) is 2-(dimethylamino)-7-[(6-methyl-2-pyridinyl)methyl]-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxylic acid.
What is the SMILES notation for 2-(dimethylamino)-7-[(6-methyl-2-pyridinyl)methyl]-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxylic acid?
The canonical SMILES for 2-(dimethylamino)-7-[(6-methyl-2-pyridinyl)methyl]-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxylic acid is Cc1cccc(CN2CCc3cc(C(=O)O)c(N(C)C)nc3CC2)n1.
What is the InChIKey of 2-(dimethylamino)-7-[(6-methyl-2-pyridinyl)methyl]-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxylic acid?
The InChIKey is JQZJTAOHDNBQJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N4O2/c1-13-5-4-6-15(20-13)12-23-9-7-14-11-16(19(24)25)18(22(2)3)21-17(14)8-10-23/h4-6,11H,7-10,12H2,1-3H3,(H,24,25).
What are the key properties of 2-(dimethylamino)-7-[(6-methyl-2-pyridinyl)methyl]-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxylic acid?
2-(dimethylamino)-7-[(6-methyl-2-pyridinyl)methyl]-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxylic acid has a molecular weight of 340.43 g/mol, XLogP of 2.15, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(dimethylamino)-7-[(6-methyl-2-pyridinyl)methyl]-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxylic acid is sourced from PubChem (CID 97463970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).