N-[5-[[1-[3-(acridin-9-ylamino)-5-(hydroxymethyl)anilino]-1-oxopropan-2-yl]carbamoyl]-6-ethyl-2-methoxy-3-pyridinyl]-4-(3-hydroxyphenyl)piperazine-1-carboxamide

C43H44N8O6 — CID 86600879

IUPACN-[5-[[1-[3-(acridin-9-ylamino)-5-(hydroxymethyl)anilino]-1-oxopropan-2-yl]carbamoyl]-6-ethyl-2-methoxy-3-pyridinyl]-4-(3-hydroxyphenyl)piperazine-1-carboxamide
SMILESCCc1nc(OC)c(NC(=O)N2CCN(c3cccc(O)c3)CC2)cc1C(=O)NC(C)C(=O)Nc1cc(CO)cc(Nc2c3ccccc3nc3ccccc23)c1
InChIInChI=1S/C43H44N8O6/c1-4-35-34(24-38(42(48-35)57-3)49-43(56)51-18-16-50(17-19-51)30-10-9-11-31(53)23-30)41(55)44-26(2)40(54)46-29-21-27(25-52)20-28(22-29)45-39-32-12-5-7-14-36(32)47-37-15-8-6-13-33(37)39/h5-15,20-24,26,52-53H,4,16-19,25H2,1-3H3,(H,44,55)(H,45,47)(H,46,54)(H,49,56)
InChIKeyBSTHZEZVMUKPGA-UHFFFAOYSA-N
MW768.88 g/mol
LogP6.41
Rot. Bonds11

About N-[5-[[1-[3-(acridin-9-ylamino)-5-(hydroxymethyl)anilino]-1-oxopropan-2-yl]carbamoyl]-6-ethyl-2-methoxy-3-pyridinyl]-4-(3-hydroxyphenyl)piperazine-1-carboxamide

N-[5-[[1-[3-(acridin-9-ylamino)-5-(hydroxymethyl)anilino]-1-oxopropan-2-yl]carbamoyl]-6-ethyl-2-methoxy-3-pyridinyl]-4-(3-hydroxyphenyl)piperazine-1-carboxamide (PubChem CID 86600879) has the molecular formula C43H44N8O6 and a molecular weight of 768.88 g/mol. Its IUPAC name is N-[5-[[1-[3-(acridin-9-ylamino)-5-(hydroxymethyl)anilino]-1-oxopropan-2-yl]carbamoyl]-6-ethyl-2-methoxy-3-pyridinyl]-4-(3-hydroxyphenyl)piperazine-1-carboxamide.

Molecular Properties

Compound NameN-[5-[[1-[3-(acridin-9-ylamino)-5-(hydroxymethyl)anilino]-1-oxopropan-2-yl]carbamoyl]-6-ethyl-2-methoxy-3-pyridinyl]-4-(3-hydroxyphenyl)piperazine-1-carboxamide
PubChem CID86600879
Molecular FormulaC43H44N8O6
Molecular Weight768.88 g/mol
Exact Mass768.34
IUPAC NameN-[5-[[1-[3-(acridin-9-ylamino)-5-(hydroxymethyl)anilino]-1-oxopropan-2-yl]carbamoyl]-6-ethyl-2-methoxy-3-pyridinyl]-4-(3-hydroxyphenyl)piperazine-1-carboxamide
SMILESCCc1nc(OC)c(NC(=O)N2CCN(c3cccc(O)c3)CC2)cc1C(=O)NC(C)C(=O)Nc1cc(CO)cc(Nc2c3ccccc3nc3ccccc23)c1
InChIInChI=1S/C43H44N8O6/c1-4-35-34(24-38(42(48-35)57-3)49-43(56)51-18-16-50(17-19-51)30-10-9-11-31(53)23-30)41(55)44-26(2)40(54)46-29-21-27(25-52)20-28(22-29)45-39-32-12-5-7-14-36(32)47-37-15-8-6-13-33(37)39/h5-15,20-24,26,52-53H,4,16-19,25H2,1-3H3,(H,44,55)(H,45,47)(H,46,54)(H,49,56)
InChIKeyBSTHZEZVMUKPGA-UHFFFAOYSA-N
XLogP6.41
TPSA181.28 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500768.88
LogP ≤ 56.41
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze N-[5-[[1-[3-(acridin-9-ylamino)-5-(hydroxymethyl)anilino]-1-oxopropan-2-yl]carbamoyl]-6-ethyl-2-methoxy-3-pyridinyl]-4-(3-hydroxyphenyl)piperazine-1-carboxamide with MolForge

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Related Compounds

2-ethyl-6-methoxy-5-[[4-(3,4,5-trimethoxyphenyl)piperazine-1-carbonyl]amino]pyridine-3-carboxylic acid
CID 21111621
N-[(2S)-1-oxo-1-(3,4,5-trimethoxyanilino)propan-2-yl]-4-phenylpiperazine-1-carboxamide
CID 71829736
2-[3-(acridin-9-ylamino)-5-(hydroxymethyl)anilino]propanoic acid
CID 18962341
N-[(2S)-1-(3-acetamidoanilino)-1-oxopropan-2-yl]-4-phenylpiperazine-1-carboxamide
CID 52897814
N-(5-ethyl-2-methoxy-6-methyl-3-pyridinyl)-4-(3,4,5-trimethoxyphenyl)piperazine-1-carboxamide
CID 18663089
4-(3-chlorophenyl)-N-(2-methoxy-6-methyl-5-propan-2-yl-3-pyridinyl)piperazine-1-carboxamide
CID 18663154
N-(5-ethyl-2-methoxy-6-methyl-3-pyridinyl)-4-(3-hydroxy-4-methoxyphenyl)piperazine-1-carboxamide
CID 18663099
N-[1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl]-4-phenylpiperazine-1-carboxamide
CID 53370060
N-(5-ethyl-2-methoxy-6-methyl-3-pyridinyl)-4-(4-methylphenyl)piperazine-1-carboxamide
CID 18663113
methyl 2-[[4-(4-ethylphenyl)piperazine-1-carbonyl]amino]benzoate
CID 113112107
N-(2-methoxyquinolin-3-yl)-4-(2-methylsulfanylphenyl)piperazine-1-carboxamide
CID 19357177
N-[3-(hydroxymethyl)phenyl]-4-(4-hydroxyphenyl)piperazine-1-carboxamide
CID 135144227

Frequently Asked Questions

What is the IUPAC name of N-[5-[[1-[3-(acridin-9-ylamino)-5-(hydroxymethyl)anilino]-1-oxopropan-2-yl]carbamoyl]-6-ethyl-2-methoxy-3-pyridinyl]-4-(3-hydroxyphenyl)piperazine-1-carboxamide?
The IUPAC name of N-[5-[[1-[3-(acridin-9-ylamino)-5-(hydroxymethyl)anilino]-1-oxopropan-2-yl]carbamoyl]-6-ethyl-2-methoxy-3-pyridinyl]-4-(3-hydroxyphenyl)piperazine-1-carboxamide (CID 86600879) is N-[5-[[1-[3-(acridin-9-ylamino)-5-(hydroxymethyl)anilino]-1-oxopropan-2-yl]carbamoyl]-6-ethyl-2-methoxy-3-pyridinyl]-4-(3-hydroxyphenyl)piperazine-1-carboxamide.
What is the SMILES notation for N-[5-[[1-[3-(acridin-9-ylamino)-5-(hydroxymethyl)anilino]-1-oxopropan-2-yl]carbamoyl]-6-ethyl-2-methoxy-3-pyridinyl]-4-(3-hydroxyphenyl)piperazine-1-carboxamide?
The canonical SMILES for N-[5-[[1-[3-(acridin-9-ylamino)-5-(hydroxymethyl)anilino]-1-oxopropan-2-yl]carbamoyl]-6-ethyl-2-methoxy-3-pyridinyl]-4-(3-hydroxyphenyl)piperazine-1-carboxamide is CCc1nc(OC)c(NC(=O)N2CCN(c3cccc(O)c3)CC2)cc1C(=O)NC(C)C(=O)Nc1cc(CO)cc(Nc2c3ccccc3nc3ccccc23)c1.
What is the InChIKey of N-[5-[[1-[3-(acridin-9-ylamino)-5-(hydroxymethyl)anilino]-1-oxopropan-2-yl]carbamoyl]-6-ethyl-2-methoxy-3-pyridinyl]-4-(3-hydroxyphenyl)piperazine-1-carboxamide?
The InChIKey is BSTHZEZVMUKPGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H44N8O6/c1-4-35-34(24-38(42(48-35)57-3)49-43(56)51-18-16-50(17-19-51)30-10-9-11-31(53)23-30)41(55)44-26(2)40(54)46-29-21-27(25-52)20-28(22-29)45-39-32-12-5-7-14-36(32)47-37-15-8-6-13-33(37)39/h5-15,20-24,26,52-53H,4,16-19,25H2,1-3H3,(H,44,55)(H,45,47)(H,46,54)(H,49,56).
What are the key properties of N-[5-[[1-[3-(acridin-9-ylamino)-5-(hydroxymethyl)anilino]-1-oxopropan-2-yl]carbamoyl]-6-ethyl-2-methoxy-3-pyridinyl]-4-(3-hydroxyphenyl)piperazine-1-carboxamide?
N-[5-[[1-[3-(acridin-9-ylamino)-5-(hydroxymethyl)anilino]-1-oxopropan-2-yl]carbamoyl]-6-ethyl-2-methoxy-3-pyridinyl]-4-(3-hydroxyphenyl)piperazine-1-carboxamide has a molecular weight of 768.88 g/mol, XLogP of 6.41, 11 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[[1-[3-(acridin-9-ylamino)-5-(hydroxymethyl)anilino]-1-oxopropan-2-yl]carbamoyl]-6-ethyl-2-methoxy-3-pyridinyl]-4-(3-hydroxyphenyl)piperazine-1-carboxamide is sourced from PubChem (CID 86600879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).