ethyl 4-[(6-chloro-3-pyridinyl)carbamoylamino]benzoate;methyl 6-[(4-ethoxycarbonylphenyl)carbamoylamino]pyridine-3-carboxylate

C32H31ClN6O8 — CID 87791155

IUPACethyl 4-[(6-chloro-3-pyridinyl)carbamoylamino]benzoate;methyl 6-[(4-ethoxycarbonylphenyl)carbamoylamino]pyridine-3-carboxylate
SMILESCCOC(=O)c1ccc(NC(=O)Nc2ccc(C(=O)OC)cn2)cc1.CCOC(=O)c1ccc(NC(=O)Nc2ccc(Cl)nc2)cc1
InChIInChI=1S/C17H17N3O5.C15H14ClN3O3/c1-3-25-16(22)11-4-7-13(8-5-11)19-17(23)20-14-9-6-12(10-18-14)15(21)24-2;1-2-22-14(20)10-3-5-11(6-4-10)18-15(21)19-12-7-8-13(16)17-9-12/h4-10H,3H2,1-2H3,(H2,18,19,20,23);3-9H,2H2,1H3,(H2,18,19,21)
InChIKeyBUHBEMWHEWDCPQ-UHFFFAOYSA-N
MW663.09 g/mol
LogP6.24
Rot. Bonds9

About ethyl 4-[(6-chloro-3-pyridinyl)carbamoylamino]benzoate;methyl 6-[(4-ethoxycarbonylphenyl)carbamoylamino]pyridine-3-carboxylate

ethyl 4-[(6-chloro-3-pyridinyl)carbamoylamino]benzoate;methyl 6-[(4-ethoxycarbonylphenyl)carbamoylamino]pyridine-3-carboxylate (PubChem CID 87791155) has the molecular formula C32H31ClN6O8 and a molecular weight of 663.09 g/mol. Its IUPAC name is ethyl 4-[(6-chloro-3-pyridinyl)carbamoylamino]benzoate;methyl 6-[(4-ethoxycarbonylphenyl)carbamoylamino]pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-[(6-chloro-3-pyridinyl)carbamoylamino]benzoate;methyl 6-[(4-ethoxycarbonylphenyl)carbamoylamino]pyridine-3-carboxylate
PubChem CID87791155
Molecular FormulaC32H31ClN6O8
Molecular Weight663.09 g/mol
Exact Mass662.19
IUPAC Nameethyl 4-[(6-chloro-3-pyridinyl)carbamoylamino]benzoate;methyl 6-[(4-ethoxycarbonylphenyl)carbamoylamino]pyridine-3-carboxylate
SMILESCCOC(=O)c1ccc(NC(=O)Nc2ccc(C(=O)OC)cn2)cc1.CCOC(=O)c1ccc(NC(=O)Nc2ccc(Cl)nc2)cc1
InChIInChI=1S/C17H17N3O5.C15H14ClN3O3/c1-3-25-16(22)11-4-7-13(8-5-11)19-17(23)20-14-9-6-12(10-18-14)15(21)24-2;1-2-22-14(20)10-3-5-11(6-4-10)18-15(21)19-12-7-8-13(16)17-9-12/h4-10H,3H2,1-2H3,(H2,18,19,20,23);3-9H,2H2,1H3,(H2,18,19,21)
InChIKeyBUHBEMWHEWDCPQ-UHFFFAOYSA-N
XLogP6.24
TPSA186.94 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500663.09
LogP ≤ 56.24
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze ethyl 4-[(6-chloro-3-pyridinyl)carbamoylamino]benzoate;methyl 6-[(4-ethoxycarbonylphenyl)carbamoylamino]pyridine-3-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

Ethyl 4-({[(3-methyl-2-pyridinyl)amino]carbonyl}amino)benzoate
CID 331787
2-[[[(5-Chloro-2-pyridinyl)amino]-oxomethyl]amino]benzoic acid methyl ester
CID 970084
Ethyl 2,6-dimethyl-5-[(4-methylpyridin-2-yl)carbamoylamino]pyridine-3-carboxylate
CID 2341879
[2-[(5-Chloropyridin-2-yl)amino]-2-oxoethyl] 4-(carbamoylamino)benzoate
CID 2544883
Ethyl 5-chloro-6-(4-{[(3-chlorophenyl)amino]carbonyl}piperazin-1-yl)nicotinate
CID 23642329
Ethyl 5-chloro-6-{4-[(2-naphthylamino)carbonyl]piperazin-1-yl}nicotinate
CID 24751712
Ethyl 5-chloro-6-(4-{[(3-methylphenyl)amino]carbonyl}piperazin-1-yl)nicotinate
CID 24751850
Ethyl 5-chloro-6-(4-{[(4-chlorophenyl)amino]carbonyl}piperazin-1-yl)nicotinate
CID 24751851
ethyl 5-chloro-6-[4-({[(1S)-1-phenylethyl]amino}carbonyl)piperazin-1-yl]nicotinate
CID 24751996
Ethyl 5-chloro-6-{4-[(1-naphthylamino)carbonyl]piperazin-1-yl}nicotinate
CID 24751997
Ethyl 5-chloro-6-(4-{[(4-methylphenyl)amino]carbonyl}piperazin-1-yl)nicotinate
CID 24751998
Ethyl 6-[4-(anilinocarbonyl)piperazin-1-yl]-5-chloronicotinate
CID 54586076

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(6-chloro-3-pyridinyl)carbamoylamino]benzoate;methyl 6-[(4-ethoxycarbonylphenyl)carbamoylamino]pyridine-3-carboxylate?
The IUPAC name of ethyl 4-[(6-chloro-3-pyridinyl)carbamoylamino]benzoate;methyl 6-[(4-ethoxycarbonylphenyl)carbamoylamino]pyridine-3-carboxylate (CID 87791155) is ethyl 4-[(6-chloro-3-pyridinyl)carbamoylamino]benzoate;methyl 6-[(4-ethoxycarbonylphenyl)carbamoylamino]pyridine-3-carboxylate.
What is the SMILES notation for ethyl 4-[(6-chloro-3-pyridinyl)carbamoylamino]benzoate;methyl 6-[(4-ethoxycarbonylphenyl)carbamoylamino]pyridine-3-carboxylate?
The canonical SMILES for ethyl 4-[(6-chloro-3-pyridinyl)carbamoylamino]benzoate;methyl 6-[(4-ethoxycarbonylphenyl)carbamoylamino]pyridine-3-carboxylate is CCOC(=O)c1ccc(NC(=O)Nc2ccc(C(=O)OC)cn2)cc1.CCOC(=O)c1ccc(NC(=O)Nc2ccc(Cl)nc2)cc1.
What is the InChIKey of ethyl 4-[(6-chloro-3-pyridinyl)carbamoylamino]benzoate;methyl 6-[(4-ethoxycarbonylphenyl)carbamoylamino]pyridine-3-carboxylate?
The InChIKey is BUHBEMWHEWDCPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O5.C15H14ClN3O3/c1-3-25-16(22)11-4-7-13(8-5-11)19-17(23)20-14-9-6-12(10-18-14)15(21)24-2;1-2-22-14(20)10-3-5-11(6-4-10)18-15(21)19-12-7-8-13(16)17-9-12/h4-10H,3H2,1-2H3,(H2,18,19,20,23);3-9H,2H2,1H3,(H2,18,19,21).
What are the key properties of ethyl 4-[(6-chloro-3-pyridinyl)carbamoylamino]benzoate;methyl 6-[(4-ethoxycarbonylphenyl)carbamoylamino]pyridine-3-carboxylate?
ethyl 4-[(6-chloro-3-pyridinyl)carbamoylamino]benzoate;methyl 6-[(4-ethoxycarbonylphenyl)carbamoylamino]pyridine-3-carboxylate has a molecular weight of 663.09 g/mol, XLogP of 6.24, 9 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(6-chloro-3-pyridinyl)carbamoylamino]benzoate;methyl 6-[(4-ethoxycarbonylphenyl)carbamoylamino]pyridine-3-carboxylate is sourced from PubChem (CID 87791155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).