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

C29H33N7O5 — CID 174376004

IUPACN-[4-methyl-3-[[3-(4-methylpiperazin-1-yl)-2-nitrobenzoyl]amino]phenyl]-2-morpholin-2-ylpyridine-4-carboxamide
SMILESCc1ccc(NC(=O)c2ccnc(C3CNCCO3)c2)cc1NC(=O)c1cccc(N2CCN(C)CC2)c1[N+](=O)[O-]
InChIInChI=1S/C29H33N7O5/c1-19-6-7-21(32-28(37)20-8-9-31-24(16-20)26-18-30-10-15-41-26)17-23(19)33-29(38)22-4-3-5-25(27(22)36(39)40)35-13-11-34(2)12-14-35/h3-9,16-17,26,30H,10-15,18H2,1-2H3,(H,32,37)(H,33,38)
InChIKeyVAMIOHSYWFAPFE-UHFFFAOYSA-N
MW559.63 g/mol
LogP3.22
Rot. Bonds7

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

N-[4-methyl-3-[[3-(4-methylpiperazin-1-yl)-2-nitrobenzoyl]amino]phenyl]-2-morpholin-2-ylpyridine-4-carboxamide (PubChem CID 174376004) has the molecular formula C29H33N7O5 and a molecular weight of 559.63 g/mol. Its IUPAC name is N-[4-methyl-3-[[3-(4-methylpiperazin-1-yl)-2-nitrobenzoyl]amino]phenyl]-2-morpholin-2-ylpyridine-4-carboxamide.

Molecular Properties

Compound NameN-[4-methyl-3-[[3-(4-methylpiperazin-1-yl)-2-nitrobenzoyl]amino]phenyl]-2-morpholin-2-ylpyridine-4-carboxamide
PubChem CID174376004
Molecular FormulaC29H33N7O5
Molecular Weight559.63 g/mol
Exact Mass559.25
IUPAC NameN-[4-methyl-3-[[3-(4-methylpiperazin-1-yl)-2-nitrobenzoyl]amino]phenyl]-2-morpholin-2-ylpyridine-4-carboxamide
SMILESCc1ccc(NC(=O)c2ccnc(C3CNCCO3)c2)cc1NC(=O)c1cccc(N2CCN(C)CC2)c1[N+](=O)[O-]
InChIInChI=1S/C29H33N7O5/c1-19-6-7-21(32-28(37)20-8-9-31-24(16-20)26-18-30-10-15-41-26)17-23(19)33-29(38)22-4-3-5-25(27(22)36(39)40)35-13-11-34(2)12-14-35/h3-9,16-17,26,30H,10-15,18H2,1-2H3,(H,32,37)(H,33,38)
InChIKeyVAMIOHSYWFAPFE-UHFFFAOYSA-N
XLogP3.22
TPSA141.97 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500559.63
LogP ≤ 53.22
H-Bond Donors ≤ 53
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-[[4-(diethylaminomethyl)benzoyl]amino]-4-methylphenyl]-3-morpholin-4-yl-2-nitrobenzamide
CID 22291010
N-[4-methyl-3-[[5-(4-methylpiperazin-1-yl)-2-nitrobenzoyl]amino]phenyl]-N-morpholin-2-ylpyridine-4-carboxamide
CID 174364711
N-[5-[(3-ethoxybenzoyl)amino]-2-methylphenyl]-2-methyl-3-(4-methylpiperazin-1-yl)benzamide
CID 23443332
N-[3-[[2-amino-5-(4-methylpiperazin-1-yl)benzoyl]amino]-4-methylphenyl]-N-morpholin-2-ylpyridine-4-carboxamide
CID 174375396
N-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]-2-nitrobenzamide
CID 51273364
2-methyl-N-(4-methyl-3-nitrophenyl)-6-morpholin-2-ylpyrimidin-4-amine
CID 174661052
N-[4-[(2S)-morpholin-2-yl]phenyl]-2-(trifluoromethyl)pyridine-4-carboxamide
CID 56836053
N-[3-chloro-4-(4-methylpiperazin-1-yl)phenyl]-3-methylbenzamide
CID 17102762
N-[2-(cyclopropylcarbamoyl)phenyl]-4-(4-methylpiperazin-1-yl)-3-nitrobenzamide
CID 26905770
N-[3-chloro-4-[(2R)-morpholin-2-yl]phenyl]-2-ethoxypyridine-4-carboxamide
CID 71086784
N-[3-chloro-4-(4-methylpiperazin-1-yl)phenyl]-2-methoxy-3-methylbenzamide
CID 6461050
N-[4-methyl-3-[[3-[(4-methylpiperazin-1-yl)methyl]phenyl]carbamoyl]phenyl]-N-morpholin-2-ylpyridine-4-carboxamide
CID 174447112

Frequently Asked Questions

What is the IUPAC name of N-[4-methyl-3-[[3-(4-methylpiperazin-1-yl)-2-nitrobenzoyl]amino]phenyl]-2-morpholin-2-ylpyridine-4-carboxamide?
The IUPAC name of N-[4-methyl-3-[[3-(4-methylpiperazin-1-yl)-2-nitrobenzoyl]amino]phenyl]-2-morpholin-2-ylpyridine-4-carboxamide (CID 174376004) is N-[4-methyl-3-[[3-(4-methylpiperazin-1-yl)-2-nitrobenzoyl]amino]phenyl]-2-morpholin-2-ylpyridine-4-carboxamide.
What is the SMILES notation for N-[4-methyl-3-[[3-(4-methylpiperazin-1-yl)-2-nitrobenzoyl]amino]phenyl]-2-morpholin-2-ylpyridine-4-carboxamide?
The canonical SMILES for N-[4-methyl-3-[[3-(4-methylpiperazin-1-yl)-2-nitrobenzoyl]amino]phenyl]-2-morpholin-2-ylpyridine-4-carboxamide is Cc1ccc(NC(=O)c2ccnc(C3CNCCO3)c2)cc1NC(=O)c1cccc(N2CCN(C)CC2)c1[N+](=O)[O-].
What is the InChIKey of N-[4-methyl-3-[[3-(4-methylpiperazin-1-yl)-2-nitrobenzoyl]amino]phenyl]-2-morpholin-2-ylpyridine-4-carboxamide?
The InChIKey is VAMIOHSYWFAPFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N7O5/c1-19-6-7-21(32-28(37)20-8-9-31-24(16-20)26-18-30-10-15-41-26)17-23(19)33-29(38)22-4-3-5-25(27(22)36(39)40)35-13-11-34(2)12-14-35/h3-9,16-17,26,30H,10-15,18H2,1-2H3,(H,32,37)(H,33,38).
What are the key properties of N-[4-methyl-3-[[3-(4-methylpiperazin-1-yl)-2-nitrobenzoyl]amino]phenyl]-2-morpholin-2-ylpyridine-4-carboxamide?
N-[4-methyl-3-[[3-(4-methylpiperazin-1-yl)-2-nitrobenzoyl]amino]phenyl]-2-morpholin-2-ylpyridine-4-carboxamide has a molecular weight of 559.63 g/mol, XLogP of 3.22, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-methyl-3-[[3-(4-methylpiperazin-1-yl)-2-nitrobenzoyl]amino]phenyl]-2-morpholin-2-ylpyridine-4-carboxamide is sourced from PubChem (CID 174376004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).