4-(acridin-9-ylamino)-N-[6-[[4-(acridin-9-ylamino)-2-nitrobenzoyl]amino]-1-amino-1-oxohexan-2-yl]-3-nitrobenzamide

C46H37N9O7 — CID 52938081

IUPAC4-(acridin-9-ylamino)-N-[6-[[4-(acridin-9-ylamino)-2-nitrobenzoyl]amino]-1-amino-1-oxohexan-2-yl]-3-nitrobenzamide
SMILESNC(=O)C(CCCCNC(=O)c1ccc(Nc2c3ccccc3nc3ccccc23)cc1[N+](=O)[O-])NC(=O)c1ccc(Nc2c3ccccc3nc3ccccc23)c([N+](=O)[O-])c1
InChIInChI=1S/C46H37N9O7/c47-44(56)39(53-45(57)27-20-23-38(41(25-27)55(61)62)52-43-31-13-3-7-17-36(31)51-37-18-8-4-14-32(37)43)19-9-10-24-48-46(58)33-22-21-28(26-40(33)54(59)60)49-42-29-11-1-5-15-34(29)50-35-16-6-2-12-30(35)42/h1-8,11-18,20-23,25-26,39H,9-10,19,24H2,(H2,47,56)(H,48,58)(H,49,50)(H,51,52)(H,53,57)
InChIKeyQDDIZERNDDRDNU-UHFFFAOYSA-N
MW827.86 g/mol
LogP8.58
Rot. Bonds15

About 4-(acridin-9-ylamino)-N-[6-[[4-(acridin-9-ylamino)-2-nitrobenzoyl]amino]-1-amino-1-oxohexan-2-yl]-3-nitrobenzamide

4-(acridin-9-ylamino)-N-[6-[[4-(acridin-9-ylamino)-2-nitrobenzoyl]amino]-1-amino-1-oxohexan-2-yl]-3-nitrobenzamide (PubChem CID 52938081) has the molecular formula C46H37N9O7 and a molecular weight of 827.86 g/mol. Its IUPAC name is 4-(acridin-9-ylamino)-N-[6-[[4-(acridin-9-ylamino)-2-nitrobenzoyl]amino]-1-amino-1-oxohexan-2-yl]-3-nitrobenzamide.

Molecular Properties

Compound Name4-(acridin-9-ylamino)-N-[6-[[4-(acridin-9-ylamino)-2-nitrobenzoyl]amino]-1-amino-1-oxohexan-2-yl]-3-nitrobenzamide
PubChem CID52938081
Molecular FormulaC46H37N9O7
Molecular Weight827.86 g/mol
Exact Mass827.28
IUPAC Name4-(acridin-9-ylamino)-N-[6-[[4-(acridin-9-ylamino)-2-nitrobenzoyl]amino]-1-amino-1-oxohexan-2-yl]-3-nitrobenzamide
SMILESNC(=O)C(CCCCNC(=O)c1ccc(Nc2c3ccccc3nc3ccccc23)cc1[N+](=O)[O-])NC(=O)c1ccc(Nc2c3ccccc3nc3ccccc23)c([N+](=O)[O-])c1
InChIInChI=1S/C46H37N9O7/c47-44(56)39(53-45(57)27-20-23-38(41(25-27)55(61)62)52-43-31-13-3-7-17-36(31)51-37-18-8-4-14-32(37)43)19-9-10-24-48-46(58)33-22-21-28(26-40(33)54(59)60)49-42-29-11-1-5-15-34(29)50-35-16-6-2-12-30(35)42/h1-8,11-18,20-23,25-26,39H,9-10,19,24H2,(H2,47,56)(H,48,58)(H,49,50)(H,51,52)(H,53,57)
InChIKeyQDDIZERNDDRDNU-UHFFFAOYSA-N
XLogP8.58
TPSA237.41 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds15
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500827.86
LogP ≤ 58.58
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'amino_acridine_A(46)', 'substructure': 'N/A'}, {'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

4-(acridin-9-ylamino)-N-[2-[[4-(acridin-9-ylamino)-3-nitrobenzoyl]amino]-3-amino-3-oxopropyl]-3-nitrobenzamide
CID 88945678
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-(acridin-9-ylamino)-N-[2-[[3-(acridin-9-ylamino)benzoyl]amino]ethyl]benzamide
CID 5088765
methyl 4-[(4-anilino-3-nitrobenzoyl)amino]butanoate
CID 60592651
4-(bromomethyl)-N-[5-[[4-(bromomethyl)-3-nitrobenzoyl]amino]-6-(methylamino)-6-oxohexyl]-3-nitrobenzamide
CID 20668256
4-anilino-3-nitro-N-(3-piperazin-1-ylpropyl)benzamide;hydrochloride
CID 119393332
4-hydrazinyl-3-nitro-N-(4,4,4-trifluorobutyl)benzamide
CID 115522197
3-nitro-N-propan-2-yl-4-[2-(quinolin-2-ylamino)ethylamino]benzamide
CID 133309800
4-methyl-N-(4-methyl-3-nitrophenyl)acridin-9-amine
CID 71375707
4-(bromomethyl)-N-[5-[(4-bromo-3-nitrobenzoyl)amino]-6-(methylamino)-6-oxohexyl]-3-nitrobenzamide
CID 20671397
N-(1-amino-2,4-dimethyl-1-oxopentan-2-yl)-4-anilino-3-nitrobenzamide
CID 86934684

Frequently Asked Questions

What is the IUPAC name of 4-(acridin-9-ylamino)-N-[6-[[4-(acridin-9-ylamino)-2-nitrobenzoyl]amino]-1-amino-1-oxohexan-2-yl]-3-nitrobenzamide?
The IUPAC name of 4-(acridin-9-ylamino)-N-[6-[[4-(acridin-9-ylamino)-2-nitrobenzoyl]amino]-1-amino-1-oxohexan-2-yl]-3-nitrobenzamide (CID 52938081) is 4-(acridin-9-ylamino)-N-[6-[[4-(acridin-9-ylamino)-2-nitrobenzoyl]amino]-1-amino-1-oxohexan-2-yl]-3-nitrobenzamide.
What is the SMILES notation for 4-(acridin-9-ylamino)-N-[6-[[4-(acridin-9-ylamino)-2-nitrobenzoyl]amino]-1-amino-1-oxohexan-2-yl]-3-nitrobenzamide?
The canonical SMILES for 4-(acridin-9-ylamino)-N-[6-[[4-(acridin-9-ylamino)-2-nitrobenzoyl]amino]-1-amino-1-oxohexan-2-yl]-3-nitrobenzamide is NC(=O)C(CCCCNC(=O)c1ccc(Nc2c3ccccc3nc3ccccc23)cc1[N+](=O)[O-])NC(=O)c1ccc(Nc2c3ccccc3nc3ccccc23)c([N+](=O)[O-])c1.
What is the InChIKey of 4-(acridin-9-ylamino)-N-[6-[[4-(acridin-9-ylamino)-2-nitrobenzoyl]amino]-1-amino-1-oxohexan-2-yl]-3-nitrobenzamide?
The InChIKey is QDDIZERNDDRDNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H37N9O7/c47-44(56)39(53-45(57)27-20-23-38(41(25-27)55(61)62)52-43-31-13-3-7-17-36(31)51-37-18-8-4-14-32(37)43)19-9-10-24-48-46(58)33-22-21-28(26-40(33)54(59)60)49-42-29-11-1-5-15-34(29)50-35-16-6-2-12-30(35)42/h1-8,11-18,20-23,25-26,39H,9-10,19,24H2,(H2,47,56)(H,48,58)(H,49,50)(H,51,52)(H,53,57).
What are the key properties of 4-(acridin-9-ylamino)-N-[6-[[4-(acridin-9-ylamino)-2-nitrobenzoyl]amino]-1-amino-1-oxohexan-2-yl]-3-nitrobenzamide?
4-(acridin-9-ylamino)-N-[6-[[4-(acridin-9-ylamino)-2-nitrobenzoyl]amino]-1-amino-1-oxohexan-2-yl]-3-nitrobenzamide has a molecular weight of 827.86 g/mol, XLogP of 8.58, 15 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-[6-[[4-(acridin-9-ylamino)-2-nitrobenzoyl]amino]-1-amino-1-oxohexan-2-yl]-3-nitrobenzamide is sourced from PubChem (CID 52938081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).