4-(acridin-9-ylmethyl)-N-[6-[4-(acridin-9-ylmethyl)-3-nitrophenyl]-4-carbamoyl-6-oxohexyl]-3-nitrobenzamide

C48H38N6O7 — CID 160848745

IUPAC4-(acridin-9-ylmethyl)-N-[6-[4-(acridin-9-ylmethyl)-3-nitrophenyl]-4-carbamoyl-6-oxohexyl]-3-nitrobenzamide
SMILESNC(=O)C(CCCNC(=O)c1ccc(Cc2c3ccccc3nc3ccccc23)c([N+](=O)[O-])c1)CC(=O)c1ccc(Cc2c3ccccc3nc3ccccc23)c([N+](=O)[O-])c1
InChIInChI=1S/C48H38N6O7/c49-47(56)32(28-46(55)31-21-19-29(44(26-31)53(58)59)24-38-34-11-1-5-15-40(34)51-41-16-6-2-12-35(38)41)10-9-23-50-48(57)33-22-20-30(45(27-33)54(60)61)25-39-36-13-3-7-17-42(36)52-43-18-8-4-14-37(39)43/h1-8,11-22,26-27,32H,9-10,23-25,28H2,(H2,49,56)(H,50,57)
InChIKeySIZFYWLFKAPPLV-UHFFFAOYSA-N
MW810.87 g/mol
LogP8.97
Rot. Bonds15

About 4-(acridin-9-ylmethyl)-N-[6-[4-(acridin-9-ylmethyl)-3-nitrophenyl]-4-carbamoyl-6-oxohexyl]-3-nitrobenzamide

4-(acridin-9-ylmethyl)-N-[6-[4-(acridin-9-ylmethyl)-3-nitrophenyl]-4-carbamoyl-6-oxohexyl]-3-nitrobenzamide (PubChem CID 160848745) has the molecular formula C48H38N6O7 and a molecular weight of 810.87 g/mol. Its IUPAC name is 4-(acridin-9-ylmethyl)-N-[6-[4-(acridin-9-ylmethyl)-3-nitrophenyl]-4-carbamoyl-6-oxohexyl]-3-nitrobenzamide.

Molecular Properties

Compound Name4-(acridin-9-ylmethyl)-N-[6-[4-(acridin-9-ylmethyl)-3-nitrophenyl]-4-carbamoyl-6-oxohexyl]-3-nitrobenzamide
PubChem CID160848745
Molecular FormulaC48H38N6O7
Molecular Weight810.87 g/mol
Exact Mass810.28
IUPAC Name4-(acridin-9-ylmethyl)-N-[6-[4-(acridin-9-ylmethyl)-3-nitrophenyl]-4-carbamoyl-6-oxohexyl]-3-nitrobenzamide
SMILESNC(=O)C(CCCNC(=O)c1ccc(Cc2c3ccccc3nc3ccccc23)c([N+](=O)[O-])c1)CC(=O)c1ccc(Cc2c3ccccc3nc3ccccc23)c([N+](=O)[O-])c1
InChIInChI=1S/C48H38N6O7/c49-47(56)32(28-46(55)31-21-19-29(44(26-31)53(58)59)24-38-34-11-1-5-15-40(34)51-41-16-6-2-12-35(38)41)10-9-23-50-48(57)33-22-20-30(45(27-33)54(60)61)25-39-36-13-3-7-17-42(36)52-43-18-8-4-14-37(39)43/h1-8,11-22,26-27,32H,9-10,23-25,28H2,(H2,49,56)(H,50,57)
InChIKeySIZFYWLFKAPPLV-UHFFFAOYSA-N
XLogP8.97
TPSA201.32 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500810.87
LogP ≤ 58.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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

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CID 88945678
4-(acridin-9-ylamino)-N-[6-[[4-(acridin-9-ylamino)-2-nitrobenzoyl]amino]-1-amino-1-oxohexan-2-yl]-3-nitrobenzamide
CID 52938081
4-ethyl-3-nitro-N-(3-phosphanylpropyl)benzamide;hydrobromide
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4-chloro-N-[3-[(4-chloro-3-nitrobenzoyl)amino]propyl]-3-nitrobenzamide
CID 4981185
4-(bromomethyl)-N-[5-[[4-(bromomethyl)-3-nitrobenzoyl]amino]-6-(methylamino)-6-oxohexyl]-3-nitrobenzamide
CID 20668256
4-(acridin-9-ylamino)-N-[(2S)-2,6-diaminohexanoyl]-3-nitrobenzamide
CID 53391565
(4-carbamoyl-2-nitrophenyl)methyl 2-phenylquinoline-4-carboxylate
CID 27309743
N-[2-[4-(2-benzamidoethyl)-3-nitrophenyl]ethyl]benzamide
CID 2750273
4-[(4-fluoro-3-nitrobenzoyl)amino]-2-hydroxybutanoic acid
CID 107831774
N-[2-(1,2-benzothiazol-3-ylamino)ethyl]-4-chloro-3-nitrobenzamide
CID 57436330

Frequently Asked Questions

What is the IUPAC name of 4-(acridin-9-ylmethyl)-N-[6-[4-(acridin-9-ylmethyl)-3-nitrophenyl]-4-carbamoyl-6-oxohexyl]-3-nitrobenzamide?
The IUPAC name of 4-(acridin-9-ylmethyl)-N-[6-[4-(acridin-9-ylmethyl)-3-nitrophenyl]-4-carbamoyl-6-oxohexyl]-3-nitrobenzamide (CID 160848745) is 4-(acridin-9-ylmethyl)-N-[6-[4-(acridin-9-ylmethyl)-3-nitrophenyl]-4-carbamoyl-6-oxohexyl]-3-nitrobenzamide.
What is the SMILES notation for 4-(acridin-9-ylmethyl)-N-[6-[4-(acridin-9-ylmethyl)-3-nitrophenyl]-4-carbamoyl-6-oxohexyl]-3-nitrobenzamide?
The canonical SMILES for 4-(acridin-9-ylmethyl)-N-[6-[4-(acridin-9-ylmethyl)-3-nitrophenyl]-4-carbamoyl-6-oxohexyl]-3-nitrobenzamide is NC(=O)C(CCCNC(=O)c1ccc(Cc2c3ccccc3nc3ccccc23)c([N+](=O)[O-])c1)CC(=O)c1ccc(Cc2c3ccccc3nc3ccccc23)c([N+](=O)[O-])c1.
What is the InChIKey of 4-(acridin-9-ylmethyl)-N-[6-[4-(acridin-9-ylmethyl)-3-nitrophenyl]-4-carbamoyl-6-oxohexyl]-3-nitrobenzamide?
The InChIKey is SIZFYWLFKAPPLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H38N6O7/c49-47(56)32(28-46(55)31-21-19-29(44(26-31)53(58)59)24-38-34-11-1-5-15-40(34)51-41-16-6-2-12-35(38)41)10-9-23-50-48(57)33-22-20-30(45(27-33)54(60)61)25-39-36-13-3-7-17-42(36)52-43-18-8-4-14-37(39)43/h1-8,11-22,26-27,32H,9-10,23-25,28H2,(H2,49,56)(H,50,57).
What are the key properties of 4-(acridin-9-ylmethyl)-N-[6-[4-(acridin-9-ylmethyl)-3-nitrophenyl]-4-carbamoyl-6-oxohexyl]-3-nitrobenzamide?
4-(acridin-9-ylmethyl)-N-[6-[4-(acridin-9-ylmethyl)-3-nitrophenyl]-4-carbamoyl-6-oxohexyl]-3-nitrobenzamide has a molecular weight of 810.87 g/mol, XLogP of 8.97, 15 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(acridin-9-ylmethyl)-N-[6-[4-(acridin-9-ylmethyl)-3-nitrophenyl]-4-carbamoyl-6-oxohexyl]-3-nitrobenzamide is sourced from PubChem (CID 160848745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).