4-(acridin-9-ylamino)-N-[2-[[4-(acridin-9-ylamino)-3-nitrobenzoyl]amino]-3-amino-3-oxopropyl]-3-nitrobenzamide

C43H31N9O7 — CID 88945678

IUPAC4-(acridin-9-ylamino)-N-[2-[[4-(acridin-9-ylamino)-3-nitrobenzoyl]amino]-3-amino-3-oxopropyl]-3-nitrobenzamide
SMILESNC(=O)C(CNC(=O)c1ccc(Nc2c3ccccc3nc3ccccc23)c([N+](=O)[O-])c1)NC(=O)c1ccc(Nc2c3ccccc3nc3ccccc23)c([N+](=O)[O-])c1
InChIInChI=1S/C43H31N9O7/c44-41(53)36(50-43(55)25-18-20-35(38(22-25)52(58)59)49-40-28-11-3-7-15-32(28)47-33-16-8-4-12-29(33)40)23-45-42(54)24-17-19-34(37(21-24)51(56)57)48-39-26-9-1-5-13-30(26)46-31-14-6-2-10-27(31)39/h1-22,36H,23H2,(H2,44,53)(H,45,54)(H,46,48)(H,47,49)(H,50,55)
InChIKeyXXOHQIDPOVWGEF-UHFFFAOYSA-N
MW785.78 g/mol
LogP7.41
Rot. Bonds12

About 4-(acridin-9-ylamino)-N-[2-[[4-(acridin-9-ylamino)-3-nitrobenzoyl]amino]-3-amino-3-oxopropyl]-3-nitrobenzamide

4-(acridin-9-ylamino)-N-[2-[[4-(acridin-9-ylamino)-3-nitrobenzoyl]amino]-3-amino-3-oxopropyl]-3-nitrobenzamide (PubChem CID 88945678) has the molecular formula C43H31N9O7 and a molecular weight of 785.78 g/mol. Its IUPAC name is 4-(acridin-9-ylamino)-N-[2-[[4-(acridin-9-ylamino)-3-nitrobenzoyl]amino]-3-amino-3-oxopropyl]-3-nitrobenzamide.

Molecular Properties

Compound Name4-(acridin-9-ylamino)-N-[2-[[4-(acridin-9-ylamino)-3-nitrobenzoyl]amino]-3-amino-3-oxopropyl]-3-nitrobenzamide
PubChem CID88945678
Molecular FormulaC43H31N9O7
Molecular Weight785.78 g/mol
Exact Mass785.23
IUPAC Name4-(acridin-9-ylamino)-N-[2-[[4-(acridin-9-ylamino)-3-nitrobenzoyl]amino]-3-amino-3-oxopropyl]-3-nitrobenzamide
SMILESNC(=O)C(CNC(=O)c1ccc(Nc2c3ccccc3nc3ccccc23)c([N+](=O)[O-])c1)NC(=O)c1ccc(Nc2c3ccccc3nc3ccccc23)c([N+](=O)[O-])c1
InChIInChI=1S/C43H31N9O7/c44-41(53)36(50-43(55)25-18-20-35(38(22-25)52(58)59)49-40-28-11-3-7-15-32(28)47-33-16-8-4-12-29(33)40)23-45-42(54)24-17-19-34(37(21-24)51(56)57)48-39-26-9-1-5-13-30(26)46-31-14-6-2-10-27(31)39/h1-22,36H,23H2,(H2,44,53)(H,45,54)(H,46,48)(H,47,49)(H,50,55)
InChIKeyXXOHQIDPOVWGEF-UHFFFAOYSA-N
XLogP7.41
TPSA237.41 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500785.78
LogP ≤ 57.41
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'amino_acridine_A(46)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

4-(acridin-9-ylamino)-N-[6-[[4-(acridin-9-ylamino)-2-nitrobenzoyl]amino]-1-amino-1-oxohexan-2-yl]-3-nitrobenzamide
CID 52938081
4-(acridin-9-ylamino)-N-[(2S)-2,6-diaminohexanoyl]-3-nitrobenzamide
CID 53391565
4-(acridin-9-ylmethyl)-N-[6-[4-(acridin-9-ylmethyl)-3-nitrophenyl]-4-carbamoyl-6-oxohexyl]-3-nitrobenzamide
CID 160848745
[3-[[(2S)-1-amino-3-[(5-borono-2-nitrobenzoyl)amino]-1-oxopropan-2-yl]carbamoyl]-4-nitrophenyl]boronic acid
CID 156876058
4-anilino-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-nitrobenzamide
CID 87043473
4-(cyclopropylamino)-N-[(2R)-2-(dimethylamino)-2-phenylethyl]-3-nitrobenzamide
CID 25414595
4-anilino-N-methyl-3-nitrobenzamide
CID 47122651
3-nitro-N-propan-2-yl-4-[2-(quinolin-2-ylamino)ethylamino]benzamide
CID 133309800
3-[4-(ethylcarbamoyl)-2-nitroanilino]-2-methylpropanoic acid
CID 82991232
4-anilino-N-ethoxy-3-nitrobenzamide
CID 18169038
4-(cyclopropylamino)-3-nitro-N-[(2R)-2-phenylpropyl]benzamide
CID 9153979
2-[[4-(cyclopropylamino)-3-nitrobenzoyl]amino]-3-phenylpropanoic acid
CID 119165927

Frequently Asked Questions

What is the IUPAC name of 4-(acridin-9-ylamino)-N-[2-[[4-(acridin-9-ylamino)-3-nitrobenzoyl]amino]-3-amino-3-oxopropyl]-3-nitrobenzamide?
The IUPAC name of 4-(acridin-9-ylamino)-N-[2-[[4-(acridin-9-ylamino)-3-nitrobenzoyl]amino]-3-amino-3-oxopropyl]-3-nitrobenzamide (CID 88945678) is 4-(acridin-9-ylamino)-N-[2-[[4-(acridin-9-ylamino)-3-nitrobenzoyl]amino]-3-amino-3-oxopropyl]-3-nitrobenzamide.
What is the SMILES notation for 4-(acridin-9-ylamino)-N-[2-[[4-(acridin-9-ylamino)-3-nitrobenzoyl]amino]-3-amino-3-oxopropyl]-3-nitrobenzamide?
The canonical SMILES for 4-(acridin-9-ylamino)-N-[2-[[4-(acridin-9-ylamino)-3-nitrobenzoyl]amino]-3-amino-3-oxopropyl]-3-nitrobenzamide is NC(=O)C(CNC(=O)c1ccc(Nc2c3ccccc3nc3ccccc23)c([N+](=O)[O-])c1)NC(=O)c1ccc(Nc2c3ccccc3nc3ccccc23)c([N+](=O)[O-])c1.
What is the InChIKey of 4-(acridin-9-ylamino)-N-[2-[[4-(acridin-9-ylamino)-3-nitrobenzoyl]amino]-3-amino-3-oxopropyl]-3-nitrobenzamide?
The InChIKey is XXOHQIDPOVWGEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H31N9O7/c44-41(53)36(50-43(55)25-18-20-35(38(22-25)52(58)59)49-40-28-11-3-7-15-32(28)47-33-16-8-4-12-29(33)40)23-45-42(54)24-17-19-34(37(21-24)51(56)57)48-39-26-9-1-5-13-30(26)46-31-14-6-2-10-27(31)39/h1-22,36H,23H2,(H2,44,53)(H,45,54)(H,46,48)(H,47,49)(H,50,55).
What are the key properties of 4-(acridin-9-ylamino)-N-[2-[[4-(acridin-9-ylamino)-3-nitrobenzoyl]amino]-3-amino-3-oxopropyl]-3-nitrobenzamide?
4-(acridin-9-ylamino)-N-[2-[[4-(acridin-9-ylamino)-3-nitrobenzoyl]amino]-3-amino-3-oxopropyl]-3-nitrobenzamide has a molecular weight of 785.78 g/mol, XLogP of 7.41, 12 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(acridin-9-ylamino)-N-[2-[[4-(acridin-9-ylamino)-3-nitrobenzoyl]amino]-3-amino-3-oxopropyl]-3-nitrobenzamide is sourced from PubChem (CID 88945678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).