[7-[benzyl(methyl)amino]-2-[4-(5-carboxy-3-ethyl-6-oxo-1H-pyridin-2-yl)phenyl]-3,4,5,6,7,7a-hexahydro-1H-isoindol-3a-yl]-methylidyneazanium

C31H35N4O3+ — CID 123542625

IUPAC[7-[benzyl(methyl)amino]-2-[4-(5-carboxy-3-ethyl-6-oxo-1H-pyridin-2-yl)phenyl]-3,4,5,6,7,7a-hexahydro-1H-isoindol-3a-yl]-methylidyneazanium
SMILESC#[N+]C12CCCC(N(C)Cc3ccccc3)C1CN(c1ccc(-c3[nH]c(=O)c(C(=O)O)cc3CC)cc1)C2
InChIInChI=1S/C31H34N4O3/c1-4-22-17-25(30(37)38)29(36)33-28(22)23-12-14-24(15-13-23)35-19-26-27(11-8-16-31(26,20-35)32-2)34(3)18-21-9-6-5-7-10-21/h2,5-7,9-10,12-15,17,26-27H,4,8,11,16,18-20H2,1,3H3,(H-,33,36,37,38)/p+1
InChIKeyVDWOFKUBWHZDJW-UHFFFAOYSA-O
MW511.65 g/mol
LogP5.12
Rot. Bonds7

About [7-[benzyl(methyl)amino]-2-[4-(5-carboxy-3-ethyl-6-oxo-1H-pyridin-2-yl)phenyl]-3,4,5,6,7,7a-hexahydro-1H-isoindol-3a-yl]-methylidyneazanium

[7-[benzyl(methyl)amino]-2-[4-(5-carboxy-3-ethyl-6-oxo-1H-pyridin-2-yl)phenyl]-3,4,5,6,7,7a-hexahydro-1H-isoindol-3a-yl]-methylidyneazanium (PubChem CID 123542625) has the molecular formula C31H35N4O3+ and a molecular weight of 511.65 g/mol. Its IUPAC name is [7-[benzyl(methyl)amino]-2-[4-(5-carboxy-3-ethyl-6-oxo-1H-pyridin-2-yl)phenyl]-3,4,5,6,7,7a-hexahydro-1H-isoindol-3a-yl]-methylidyneazanium.

Molecular Properties

Compound Name[7-[benzyl(methyl)amino]-2-[4-(5-carboxy-3-ethyl-6-oxo-1H-pyridin-2-yl)phenyl]-3,4,5,6,7,7a-hexahydro-1H-isoindol-3a-yl]-methylidyneazanium
PubChem CID123542625
Molecular FormulaC31H35N4O3+
Molecular Weight511.65 g/mol
Exact Mass511.27
IUPAC Name[7-[benzyl(methyl)amino]-2-[4-(5-carboxy-3-ethyl-6-oxo-1H-pyridin-2-yl)phenyl]-3,4,5,6,7,7a-hexahydro-1H-isoindol-3a-yl]-methylidyneazanium
SMILESC#[N+]C12CCCC(N(C)Cc3ccccc3)C1CN(c1ccc(-c3[nH]c(=O)c(C(=O)O)cc3CC)cc1)C2
InChIInChI=1S/C31H34N4O3/c1-4-22-17-25(30(37)38)29(36)33-28(22)23-12-14-24(15-13-23)35-19-26-27(11-8-16-31(26,20-35)32-2)34(3)18-21-9-6-5-7-10-21/h2,5-7,9-10,12-15,17,26-27H,4,8,11,16,18-20H2,1,3H3,(H-,33,36,37,38)/p+1
InChIKeyVDWOFKUBWHZDJW-UHFFFAOYSA-O
XLogP5.12
TPSA81.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.65
LogP ≤ 55.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze [7-[benzyl(methyl)amino]-2-[4-(5-carboxy-3-ethyl-6-oxo-1H-pyridin-2-yl)phenyl]-3,4,5,6,7,7a-hexahydro-1H-isoindol-3a-yl]-methylidyneazanium with MolForge

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Related Compounds

6-[4-[(3aR,4R,7aS)-4-[benzyl(methyl)amino]-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]phenyl]-5-ethyl-2-oxo-1H-pyridine-3-carboxylic acid
CID 71281883
6-[4-[4-(dibenzylamino)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]phenyl]-5-ethyl-2-oxo-1H-pyridine-3-carboxylic acid
CID 123976918
6-[4-[(3aR,4R,7aS)-4-(dibenzylamino)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]phenyl]-5-ethyl-2-oxo-1H-pyridine-3-carboxylic acid
CID 71282004
5-ethyl-2-oxo-6-(4-piperidin-1-ylphenyl)-1H-pyridine-3-carboxylic acid
CID 71281835
6-[4-[(4R,6aS)-4-(dimethylamino)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]phenyl]-5-ethyl-2-oxo-1H-pyridine-3-carboxylic acid
CID 144545504
5-ethyl-2-oxo-6-[4-(3-pyridin-2-ylpyrrolidin-1-yl)phenyl]-1H-pyridine-3-carboxylic acid
CID 71281788
6-[4-[(5S,8aR)-5-(dimethylamino)-3,5,6,7,8,8a-hexahydro-1H-borinino[1,2-c][1,3]azaborol-2-yl]phenyl]-5-ethyl-2-oxo-1H-pyridine-3-carboxylic acid
CID 144545596
5-ethyl-6-[4-[3-(methylaminomethyl)pyrrolidin-1-yl]phenyl]-2-oxo-1H-pyridine-3-carboxylic acid
CID 71281867
5-ethyl-2-oxo-6-[4-(3-oxo-2-azaspiro[4.5]decan-2-yl)phenyl]-1H-pyridine-3-carboxylic acid
CID 71281809
5-ethyl-2-oxo-6-[4-(3-pyridin-4-ylpyrrolidin-1-yl)phenyl]-1H-pyridine-3-carboxylic acid
CID 71281895
6-[4-(dimethylamino)phenyl]-5-ethyl-2-oxo-1H-pyridine-3-carboxylic acid
CID 71282056
6-[4-[(3aS,6aR)-5-(methylamino)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]phenyl]-5-ethyl-2-oxo-1H-pyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid
CID 71284935

Frequently Asked Questions

What is the IUPAC name of [7-[benzyl(methyl)amino]-2-[4-(5-carboxy-3-ethyl-6-oxo-1H-pyridin-2-yl)phenyl]-3,4,5,6,7,7a-hexahydro-1H-isoindol-3a-yl]-methylidyneazanium?
The IUPAC name of [7-[benzyl(methyl)amino]-2-[4-(5-carboxy-3-ethyl-6-oxo-1H-pyridin-2-yl)phenyl]-3,4,5,6,7,7a-hexahydro-1H-isoindol-3a-yl]-methylidyneazanium (CID 123542625) is [7-[benzyl(methyl)amino]-2-[4-(5-carboxy-3-ethyl-6-oxo-1H-pyridin-2-yl)phenyl]-3,4,5,6,7,7a-hexahydro-1H-isoindol-3a-yl]-methylidyneazanium.
What is the SMILES notation for [7-[benzyl(methyl)amino]-2-[4-(5-carboxy-3-ethyl-6-oxo-1H-pyridin-2-yl)phenyl]-3,4,5,6,7,7a-hexahydro-1H-isoindol-3a-yl]-methylidyneazanium?
The canonical SMILES for [7-[benzyl(methyl)amino]-2-[4-(5-carboxy-3-ethyl-6-oxo-1H-pyridin-2-yl)phenyl]-3,4,5,6,7,7a-hexahydro-1H-isoindol-3a-yl]-methylidyneazanium is C#[N+]C12CCCC(N(C)Cc3ccccc3)C1CN(c1ccc(-c3[nH]c(=O)c(C(=O)O)cc3CC)cc1)C2.
What is the InChIKey of [7-[benzyl(methyl)amino]-2-[4-(5-carboxy-3-ethyl-6-oxo-1H-pyridin-2-yl)phenyl]-3,4,5,6,7,7a-hexahydro-1H-isoindol-3a-yl]-methylidyneazanium?
The InChIKey is VDWOFKUBWHZDJW-UHFFFAOYSA-O. The full InChI is InChI=1S/C31H34N4O3/c1-4-22-17-25(30(37)38)29(36)33-28(22)23-12-14-24(15-13-23)35-19-26-27(11-8-16-31(26,20-35)32-2)34(3)18-21-9-6-5-7-10-21/h2,5-7,9-10,12-15,17,26-27H,4,8,11,16,18-20H2,1,3H3,(H-,33,36,37,38)/p+1.
What are the key properties of [7-[benzyl(methyl)amino]-2-[4-(5-carboxy-3-ethyl-6-oxo-1H-pyridin-2-yl)phenyl]-3,4,5,6,7,7a-hexahydro-1H-isoindol-3a-yl]-methylidyneazanium?
[7-[benzyl(methyl)amino]-2-[4-(5-carboxy-3-ethyl-6-oxo-1H-pyridin-2-yl)phenyl]-3,4,5,6,7,7a-hexahydro-1H-isoindol-3a-yl]-methylidyneazanium has a molecular weight of 511.65 g/mol, XLogP of 5.12, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [7-[benzyl(methyl)amino]-2-[4-(5-carboxy-3-ethyl-6-oxo-1H-pyridin-2-yl)phenyl]-3,4,5,6,7,7a-hexahydro-1H-isoindol-3a-yl]-methylidyneazanium is sourced from PubChem (CID 123542625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).