4-[4-amino-7-[(E)-9-oxo-9-piperidin-1-ylnon-1-enyl]-2H-pyrazolo[4,3-c]pyridin-3-yl]-N-(4-methylpyridin-1-ium-2-yl)benzamide

C33H40N7O2+ — CID 168935254

IUPAC4-[4-amino-7-[(E)-9-oxo-9-piperidin-1-ylnon-1-enyl]-2H-pyrazolo[4,3-c]pyridin-3-yl]-N-(4-methylpyridin-1-ium-2-yl)benzamide
SMILESCc1cc[nH+]c(NC(=O)c2ccc(-c3[nH]nc4c(/C=C/CCCCCCC(=O)N5CCCCC5)cnc(N)c34)cc2)c1
InChIInChI=1S/C33H39N7O2/c1-23-17-18-35-27(21-23)37-33(42)25-15-13-24(14-16-25)30-29-31(39-38-30)26(22-36-32(29)34)11-7-4-2-3-5-8-12-28(41)40-19-9-6-10-20-40/h7,11,13-18,21-22H,2-6,8-10,12,19-20H2,1H3,(H2,34,36)(H,38,39)(H,35,37,42)/p+1/b11-7+
InChIKeyCXNGTCIFMLRKDF-YRNVUSSQSA-O
MW566.73 g/mol
LogP5.95
Rot. Bonds11

About 4-[4-amino-7-[(E)-9-oxo-9-piperidin-1-ylnon-1-enyl]-2H-pyrazolo[4,3-c]pyridin-3-yl]-N-(4-methylpyridin-1-ium-2-yl)benzamide

4-[4-amino-7-[(E)-9-oxo-9-piperidin-1-ylnon-1-enyl]-2H-pyrazolo[4,3-c]pyridin-3-yl]-N-(4-methylpyridin-1-ium-2-yl)benzamide (PubChem CID 168935254) has the molecular formula C33H40N7O2+ and a molecular weight of 566.73 g/mol. Its IUPAC name is 4-[4-amino-7-[(E)-9-oxo-9-piperidin-1-ylnon-1-enyl]-2H-pyrazolo[4,3-c]pyridin-3-yl]-N-(4-methylpyridin-1-ium-2-yl)benzamide.

Molecular Properties

Compound Name4-[4-amino-7-[(E)-9-oxo-9-piperidin-1-ylnon-1-enyl]-2H-pyrazolo[4,3-c]pyridin-3-yl]-N-(4-methylpyridin-1-ium-2-yl)benzamide
PubChem CID168935254
Molecular FormulaC33H40N7O2+
Molecular Weight566.73 g/mol
Exact Mass566.32
IUPAC Name4-[4-amino-7-[(E)-9-oxo-9-piperidin-1-ylnon-1-enyl]-2H-pyrazolo[4,3-c]pyridin-3-yl]-N-(4-methylpyridin-1-ium-2-yl)benzamide
SMILESCc1cc[nH+]c(NC(=O)c2ccc(-c3[nH]nc4c(/C=C/CCCCCCC(=O)N5CCCCC5)cnc(N)c34)cc2)c1
InChIInChI=1S/C33H39N7O2/c1-23-17-18-35-27(21-23)37-33(42)25-15-13-24(14-16-25)30-29-31(39-38-30)26(22-36-32(29)34)11-7-4-2-3-5-8-12-28(41)40-19-9-6-10-20-40/h7,11,13-18,21-22H,2-6,8-10,12,19-20H2,1H3,(H2,34,36)(H,38,39)(H,35,37,42)/p+1/b11-7+
InChIKeyCXNGTCIFMLRKDF-YRNVUSSQSA-O
XLogP5.95
TPSA131.14 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.73
LogP ≤ 55.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-[4-amino-7-[(E)-9-oxo-9-piperidin-1-ylnon-1-enyl]-2H-pyrazolo[4,3-c]pyridin-3-yl]-N-(4-methylpyridin-1-ium-2-yl)benzamide with MolForge

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Related Compounds

(E)-9-[4-amino-3-[4-[(5-tert-butyl-1,2-oxazol-3-yl)amino]phenyl]-2H-pyrazolo[4,3-c]pyridin-7-yl]-1-piperidin-1-ylnon-8-en-1-one;formamide
CID 168934448
N-ethyl-3-[(Z)-6-oxo-6-pyrrolidin-1-ylhex-1-enyl]benzamide
CID 138465508
7-(3-methylphenyl)-1-pyrrolidin-1-ylheptan-1-one
CID 155528442
2-(2-amino-4-methylphenoxy)-1-piperidin-1-ylethanone
CID 61312995
7-(4-oxo-4-piperidin-1-ylbutoxy)-1,3-dihydroimidazo[4,5-b]quinolin-2-one
CID 14281011
(7Z,13Z)-1-pyrrolidin-1-yldocosa-7,13-dien-1-one
CID 91705104
1-pyrrolidin-1-yloctadec-6-en-1-one
CID 574885
ethyl 5-[4-[5-[(4-methylbenzoyl)amino]-2-pyridinyl]piperazin-1-yl]-5-oxopentanoate
CID 46084352
(7Z,13Z,16Z)-1-pyrrolidin-1-yldocosa-7,13,16-trien-1-one
CID 91705178
4-[[4,5-bis(4-methylphenyl)-1H-imidazol-2-yl]sulfanyl]-1-piperidin-1-ylbutan-1-one
CID 170246190
1-(azepan-1-yl)-4-(4-methylphenyl)butane-1,4-dione
CID 2097562
5-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]-2-[(4-methylbenzoyl)amino]benzoic acid
CID 50781901

Frequently Asked Questions

What is the IUPAC name of 4-[4-amino-7-[(E)-9-oxo-9-piperidin-1-ylnon-1-enyl]-2H-pyrazolo[4,3-c]pyridin-3-yl]-N-(4-methylpyridin-1-ium-2-yl)benzamide?
The IUPAC name of 4-[4-amino-7-[(E)-9-oxo-9-piperidin-1-ylnon-1-enyl]-2H-pyrazolo[4,3-c]pyridin-3-yl]-N-(4-methylpyridin-1-ium-2-yl)benzamide (CID 168935254) is 4-[4-amino-7-[(E)-9-oxo-9-piperidin-1-ylnon-1-enyl]-2H-pyrazolo[4,3-c]pyridin-3-yl]-N-(4-methylpyridin-1-ium-2-yl)benzamide.
What is the SMILES notation for 4-[4-amino-7-[(E)-9-oxo-9-piperidin-1-ylnon-1-enyl]-2H-pyrazolo[4,3-c]pyridin-3-yl]-N-(4-methylpyridin-1-ium-2-yl)benzamide?
The canonical SMILES for 4-[4-amino-7-[(E)-9-oxo-9-piperidin-1-ylnon-1-enyl]-2H-pyrazolo[4,3-c]pyridin-3-yl]-N-(4-methylpyridin-1-ium-2-yl)benzamide is Cc1cc[nH+]c(NC(=O)c2ccc(-c3[nH]nc4c(/C=C/CCCCCCC(=O)N5CCCCC5)cnc(N)c34)cc2)c1.
What is the InChIKey of 4-[4-amino-7-[(E)-9-oxo-9-piperidin-1-ylnon-1-enyl]-2H-pyrazolo[4,3-c]pyridin-3-yl]-N-(4-methylpyridin-1-ium-2-yl)benzamide?
The InChIKey is CXNGTCIFMLRKDF-YRNVUSSQSA-O. The full InChI is InChI=1S/C33H39N7O2/c1-23-17-18-35-27(21-23)37-33(42)25-15-13-24(14-16-25)30-29-31(39-38-30)26(22-36-32(29)34)11-7-4-2-3-5-8-12-28(41)40-19-9-6-10-20-40/h7,11,13-18,21-22H,2-6,8-10,12,19-20H2,1H3,(H2,34,36)(H,38,39)(H,35,37,42)/p+1/b11-7+.
What are the key properties of 4-[4-amino-7-[(E)-9-oxo-9-piperidin-1-ylnon-1-enyl]-2H-pyrazolo[4,3-c]pyridin-3-yl]-N-(4-methylpyridin-1-ium-2-yl)benzamide?
4-[4-amino-7-[(E)-9-oxo-9-piperidin-1-ylnon-1-enyl]-2H-pyrazolo[4,3-c]pyridin-3-yl]-N-(4-methylpyridin-1-ium-2-yl)benzamide has a molecular weight of 566.73 g/mol, XLogP of 5.95, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-amino-7-[(E)-9-oxo-9-piperidin-1-ylnon-1-enyl]-2H-pyrazolo[4,3-c]pyridin-3-yl]-N-(4-methylpyridin-1-ium-2-yl)benzamide is sourced from PubChem (CID 168935254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).