N-[4-methyl-3-[[5-(4-methylpiperazin-1-yl)-2-nitrobenzoyl]amino]phenyl]-N-morpholin-2-ylpyridine-4-carboxamide

C29H33N7O5 — CID 174364711

IUPACN-[4-methyl-3-[[5-(4-methylpiperazin-1-yl)-2-nitrobenzoyl]amino]phenyl]-N-morpholin-2-ylpyridine-4-carboxamide
SMILESCc1ccc(N(C(=O)c2ccncc2)C2CNCCO2)cc1NC(=O)c1cc(N2CCN(C)CC2)ccc1[N+](=O)[O-]
InChIInChI=1S/C29H33N7O5/c1-20-3-4-23(35(27-19-31-11-16-41-27)29(38)21-7-9-30-10-8-21)18-25(20)32-28(37)24-17-22(5-6-26(24)36(39)40)34-14-12-33(2)13-15-34/h3-10,17-18,27,31H,11-16,19H2,1-2H3,(H,32,37)
InChIKeyJRUPPXXZPIPPNS-UHFFFAOYSA-N
MW559.63 g/mol
LogP2.90
Rot. Bonds7

About N-[4-methyl-3-[[5-(4-methylpiperazin-1-yl)-2-nitrobenzoyl]amino]phenyl]-N-morpholin-2-ylpyridine-4-carboxamide

N-[4-methyl-3-[[5-(4-methylpiperazin-1-yl)-2-nitrobenzoyl]amino]phenyl]-N-morpholin-2-ylpyridine-4-carboxamide (PubChem CID 174364711) has the molecular formula C29H33N7O5 and a molecular weight of 559.63 g/mol. Its IUPAC name is N-[4-methyl-3-[[5-(4-methylpiperazin-1-yl)-2-nitrobenzoyl]amino]phenyl]-N-morpholin-2-ylpyridine-4-carboxamide.

Molecular Properties

Compound NameN-[4-methyl-3-[[5-(4-methylpiperazin-1-yl)-2-nitrobenzoyl]amino]phenyl]-N-morpholin-2-ylpyridine-4-carboxamide
PubChem CID174364711
Molecular FormulaC29H33N7O5
Molecular Weight559.63 g/mol
Exact Mass559.25
IUPAC NameN-[4-methyl-3-[[5-(4-methylpiperazin-1-yl)-2-nitrobenzoyl]amino]phenyl]-N-morpholin-2-ylpyridine-4-carboxamide
SMILESCc1ccc(N(C(=O)c2ccncc2)C2CNCCO2)cc1NC(=O)c1cc(N2CCN(C)CC2)ccc1[N+](=O)[O-]
InChIInChI=1S/C29H33N7O5/c1-20-3-4-23(35(27-19-31-11-16-41-27)29(38)21-7-9-30-10-8-21)18-25(20)32-28(37)24-17-22(5-6-26(24)36(39)40)34-14-12-33(2)13-15-34/h3-10,17-18,27,31H,11-16,19H2,1-2H3,(H,32,37)
InChIKeyJRUPPXXZPIPPNS-UHFFFAOYSA-N
XLogP2.90
TPSA133.18 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500559.63
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[3-[[2-amino-5-(4-methylpiperazin-1-yl)benzoyl]amino]-4-methylphenyl]-N-morpholin-2-ylpyridine-4-carboxamide
CID 174375396
N-[4-methyl-3-[[3-(4-methylpiperazin-1-yl)-2-nitrobenzoyl]amino]phenyl]-2-morpholin-2-ylpyridine-4-carboxamide
CID 174376004
N-cyclopropyl-4-methyl-3-[[5-(4-methylpiperidin-1-yl)-2-nitrobenzoyl]amino]benzamide
CID 66918905
N-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]-2-nitrobenzamide
CID 51273364
N-(2-methyl-4-pyrrolidin-1-ylphenyl)-2-nitrobenzamide
CID 42157070
N-[4-(4-methylpiperazin-1-yl)-2-(trifluoromethyl)phenyl]pyridine-4-carboxamide
CID 55788275
4-methyl-N-[4-(4-methylpiperazin-1-yl)phenyl]-3-nitrobenzamide
CID 2197356
N-(3,4-dinitrophenyl)-4-(4-methylpiperazin-1-yl)benzamide
CID 86673957
N-(3-methyl-4-nitrophenyl)-2-morpholin-2-ylacetamide
CID 66428523
4-methyl-N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-3-nitrobenzamide
CID 99970857
ethyl 2-nitro-5-piperazin-1-ylbenzoate
CID 68652562
5-(methylamino)-N-(3-methyl-4-pyridinyl)-2-nitrobenzamide
CID 63672242

Frequently Asked Questions

What is the IUPAC name of N-[4-methyl-3-[[5-(4-methylpiperazin-1-yl)-2-nitrobenzoyl]amino]phenyl]-N-morpholin-2-ylpyridine-4-carboxamide?
The IUPAC name of N-[4-methyl-3-[[5-(4-methylpiperazin-1-yl)-2-nitrobenzoyl]amino]phenyl]-N-morpholin-2-ylpyridine-4-carboxamide (CID 174364711) is N-[4-methyl-3-[[5-(4-methylpiperazin-1-yl)-2-nitrobenzoyl]amino]phenyl]-N-morpholin-2-ylpyridine-4-carboxamide.
What is the SMILES notation for N-[4-methyl-3-[[5-(4-methylpiperazin-1-yl)-2-nitrobenzoyl]amino]phenyl]-N-morpholin-2-ylpyridine-4-carboxamide?
The canonical SMILES for N-[4-methyl-3-[[5-(4-methylpiperazin-1-yl)-2-nitrobenzoyl]amino]phenyl]-N-morpholin-2-ylpyridine-4-carboxamide is Cc1ccc(N(C(=O)c2ccncc2)C2CNCCO2)cc1NC(=O)c1cc(N2CCN(C)CC2)ccc1[N+](=O)[O-].
What is the InChIKey of N-[4-methyl-3-[[5-(4-methylpiperazin-1-yl)-2-nitrobenzoyl]amino]phenyl]-N-morpholin-2-ylpyridine-4-carboxamide?
The InChIKey is JRUPPXXZPIPPNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N7O5/c1-20-3-4-23(35(27-19-31-11-16-41-27)29(38)21-7-9-30-10-8-21)18-25(20)32-28(37)24-17-22(5-6-26(24)36(39)40)34-14-12-33(2)13-15-34/h3-10,17-18,27,31H,11-16,19H2,1-2H3,(H,32,37).
What are the key properties of N-[4-methyl-3-[[5-(4-methylpiperazin-1-yl)-2-nitrobenzoyl]amino]phenyl]-N-morpholin-2-ylpyridine-4-carboxamide?
N-[4-methyl-3-[[5-(4-methylpiperazin-1-yl)-2-nitrobenzoyl]amino]phenyl]-N-morpholin-2-ylpyridine-4-carboxamide has a molecular weight of 559.63 g/mol, XLogP of 2.90, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-methyl-3-[[5-(4-methylpiperazin-1-yl)-2-nitrobenzoyl]amino]phenyl]-N-morpholin-2-ylpyridine-4-carboxamide is sourced from PubChem (CID 174364711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).