azane;ethyl 6-aminopyridine-3-carboxylate;ethyl 6-(phenoxycarbonylamino)pyridine-3-carboxylate;ethyl 6-(pyridin-4-ylmethylcarbamoylamino)pyridine-3-carboxylate;phenyl carbonochloridate;pyridin-4-ylmethanamine;6-(pyridin-4-ylmethylcarbamoylamino)pyridine-3-carboxamide;6-(pyridin-4-ylmethylcarbamoylamino)pyridine-3-carboxylic acid;hydrochloride

C77H82Cl2N20O16 — CID 159103862

IUPACazane;ethyl 6-aminopyridine-3-carboxylate;ethyl 6-(phenoxycarbonylamino)pyridine-3-carboxylate;ethyl 6-(pyridin-4-ylmethylcarbamoylamino)pyridine-3-carboxylate;phenyl carbonochloridate;pyridin-4-ylmethanamine;6-(pyridin-4-ylmethylcarbamoylamino)pyridine-3-carboxamide;6-(pyridin-4-ylmethylcarbamoylamino)pyridine-3-carboxylic acid;hydrochloride
SMILESCCOC(=O)c1ccc(N)nc1.CCOC(=O)c1ccc(NC(=O)NCc2ccncc2)nc1.CCOC(=O)c1ccc(NC(=O)Oc2ccccc2)nc1.Cl.N.NC(=O)c1ccc(NC(=O)NCc2ccncc2)nc1.NCc1ccncc1.O=C(Cl)Oc1ccccc1.O=C(NCc1ccncc1)Nc1ccc(C(=O)O)cn1
InChIInChI=1S/C15H16N4O3.C15H14N2O4.C13H13N5O2.C13H12N4O3.C8H10N2O2.C7H5ClO2.C6H8N2.ClH.H3N/c1-2-22-14(20)12-3-4-13(17-10-12)19-15(21)18-9-11-5-7-16-8-6-11;1-2-20-14(18)11-8-9-13(16-10-11)17-15(19)21-12-6-4-3-5-7-12;14-12(19)10-1-2-11(16-8-10)18-13(20)17-7-9-3-5-15-6-4-9;18-12(19)10-1-2-11(15-8-10)17-13(20)16-7-9-3-5-14-6-4-9;1-2-12-8(11)6-3-4-7(9)10-5-6;8-7(9)10-6-4-2-1-3-5-6;7-5-6-1-3-8-4-2-6;;/h3-8,10H,2,9H2,1H3,(H2,17,18,19,21);3-10H,2H2,1H3,(H,16,17,19);1-6,8H,7H2,(H2,14,19)(H2,16,17,18,20);1-6,8H,7H2,(H,18,19)(H2,15,16,17,20);3-5H,2H2,1H3,(H2,9,10);1-5H;1-4H,5,7H2;1H;1H3
InChIKeyPIZSPCDWWWPTHN-UHFFFAOYSA-N
MW1614.53 g/mol
LogP11.63
Rot. Bonds21

About azane;ethyl 6-aminopyridine-3-carboxylate;ethyl 6-(phenoxycarbonylamino)pyridine-3-carboxylate;ethyl 6-(pyridin-4-ylmethylcarbamoylamino)pyridine-3-carboxylate;phenyl carbonochloridate;pyridin-4-ylmethanamine;6-(pyridin-4-ylmethylcarbamoylamino)pyridine-3-carboxamide;6-(pyridin-4-ylmethylcarbamoylamino)pyridine-3-carboxylic acid;hydrochloride

azane;ethyl 6-aminopyridine-3-carboxylate;ethyl 6-(phenoxycarbonylamino)pyridine-3-carboxylate;ethyl 6-(pyridin-4-ylmethylcarbamoylamino)pyridine-3-carboxylate;phenyl carbonochloridate;pyridin-4-ylmethanamine;6-(pyridin-4-ylmethylcarbamoylamino)pyridine-3-carboxamide;6-(pyridin-4-ylmethylcarbamoylamino)pyridine-3-carboxylic acid;hydrochloride (PubChem CID 159103862) has the molecular formula C77H82Cl2N20O16 and a molecular weight of 1614.53 g/mol. Its IUPAC name is azane;ethyl 6-aminopyridine-3-carboxylate;ethyl 6-(phenoxycarbonylamino)pyridine-3-carboxylate;ethyl 6-(pyridin-4-ylmethylcarbamoylamino)pyridine-3-carboxylate;phenyl carbonochloridate;pyridin-4-ylmethanamine;6-(pyridin-4-ylmethylcarbamoylamino)pyridine-3-carboxamide;6-(pyridin-4-ylmethylcarbamoylamino)pyridine-3-carboxylic acid;hydrochloride.

Molecular Properties

Compound Nameazane;ethyl 6-aminopyridine-3-carboxylate;ethyl 6-(phenoxycarbonylamino)pyridine-3-carboxylate;ethyl 6-(pyridin-4-ylmethylcarbamoylamino)pyridine-3-carboxylate;phenyl carbonochloridate;pyridin-4-ylmethanamine;6-(pyridin-4-ylmethylcarbamoylamino)pyridine-3-carboxamide;6-(pyridin-4-ylmethylcarbamoylamino)pyridine-3-carboxylic acid;hydrochloride
PubChem CID159103862
Molecular FormulaC77H82Cl2N20O16
Molecular Weight1614.53 g/mol
Exact Mass1612.56
IUPAC Nameazane;ethyl 6-aminopyridine-3-carboxylate;ethyl 6-(phenoxycarbonylamino)pyridine-3-carboxylate;ethyl 6-(pyridin-4-ylmethylcarbamoylamino)pyridine-3-carboxylate;phenyl carbonochloridate;pyridin-4-ylmethanamine;6-(pyridin-4-ylmethylcarbamoylamino)pyridine-3-carboxamide;6-(pyridin-4-ylmethylcarbamoylamino)pyridine-3-carboxylic acid;hydrochloride
SMILESCCOC(=O)c1ccc(N)nc1.CCOC(=O)c1ccc(NC(=O)NCc2ccncc2)nc1.CCOC(=O)c1ccc(NC(=O)Oc2ccccc2)nc1.Cl.N.NC(=O)c1ccc(NC(=O)NCc2ccncc2)nc1.NCc1ccncc1.O=C(Cl)Oc1ccccc1.O=C(NCc1ccncc1)Nc1ccc(C(=O)O)cn1
InChIInChI=1S/C15H16N4O3.C15H14N2O4.C13H13N5O2.C13H12N4O3.C8H10N2O2.C7H5ClO2.C6H8N2.ClH.H3N/c1-2-22-14(20)12-3-4-13(17-10-12)19-15(21)18-9-11-5-7-16-8-6-11;1-2-20-14(18)11-8-9-13(16-10-11)17-15(19)21-12-6-4-3-5-7-12;14-12(19)10-1-2-11(16-8-10)18-13(20)17-7-9-3-5-15-6-4-9;18-12(19)10-1-2-11(15-8-10)17-13(20)16-7-9-3-5-14-6-4-9;1-2-12-8(11)6-3-4-7(9)10-5-6;8-7(9)10-6-4-2-1-3-5-6;7-5-6-1-3-8-4-2-6;;/h3-8,10H,2,9H2,1H3,(H2,17,18,19,21);3-10H,2H2,1H3,(H,16,17,19);1-6,8H,7H2,(H2,14,19)(H2,16,17,18,20);1-6,8H,7H2,(H,18,19)(H2,15,16,17,20);3-5H,2H2,1H3,(H2,9,10);1-5H;1-4H,5,7H2;1H;1H3
InChIKeyPIZSPCDWWWPTHN-UHFFFAOYSA-N
XLogP11.63
TPSA550.36 Ų
H-Bond Donors12
H-Bond Acceptors27
Rotatable Bonds21
Heavy Atoms115
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001614.53
LogP ≤ 511.63
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1027

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'acid_halide', 'substructure': 'N/A'}

Analyze azane;ethyl 6-aminopyridine-3-carboxylate;ethyl 6-(phenoxycarbonylamino)pyridine-3-carboxylate;ethyl 6-(pyridin-4-ylmethylcarbamoylamino)pyridine-3-carboxylate;phenyl carbonochloridate;pyridin-4-ylmethanamine;6-(pyridin-4-ylmethylcarbamoylamino)pyridine-3-carboxamide;6-(pyridin-4-ylmethylcarbamoylamino)pyridine-3-carboxylic acid;hydrochloride with MolForge

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Related Compounds

2-[20,20-Dimethyl-23-oxo-5-(2,2,2-trifluoroethoxy)-14-oxa-2,4,6,8,18,22,26-heptazatetracyclo[22.2.2.210,13.13,7]hentriaconta-1(26),3,5,7(31),10(30),11,13(29),24,27-nonaen-18-yl]-2-oxoacetic acid;methyl 2-[2-(2-methoxy-2-oxoacetyl)-20,20-dimethyl-23-oxo-5-(2,2,2-trifluoroethoxy)-14-oxa-2,4,6,8,18,22,26-heptazatetracyclo[22.2.2.210,13.13,7]hentriaconta-1(26),3,5,7(31),10(30),11,13(29),24,27-nonaen-18-yl]-2-oxoacetate
CID 158178761
N-(3-amino-2,2-dimethylpropyl)-6-[[6-[[4-[2-(chloromethyl)prop-2-enoxy]phenyl]methylamino]-2-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]amino]pyridine-3-carboxamide;6-[[6-[[4-[2-(chloromethyl)prop-2-enoxy]phenyl]methylamino]-2-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]amino]-N-(2,2-dimethylbutyl)pyridine-3-carboxamide;N-(2,2-dimethylbutyl)-6-[[6-[(4-hydroxyphenyl)methylamino]-2-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]amino]pyridine-3-carboxamide
CID 162043512
6-morpholin-4-ylpyridine-3-carboxylic acid;6-morpholin-4-yl-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide;4-(trifluoromethoxy)aniline
CID 158050226
6-[[2-[[5-(4-Methylpiperazine-1-carbonyl)-2-pyridinyl]oxy]-6-propan-2-yloxypyridine-4-carbonyl]amino]pyridine-3-carboxylic acid
CID 67489728
2-[(3S)-1-[5-(cyclohexylcarbamoyl)-6-[2-(4-fluorophenyl)ethoxy]-2-pyridinyl]piperidin-3-yl]acetic acid;2-[(3S)-1-[5-(cyclohexylcarbamoyl)-6-(3-methylbutoxy)-2-pyridinyl]piperidin-3-yl]acetic acid;2-[(3S)-1-[5-(cyclohexylcarbamoyl)-2-pyridinyl]piperidin-3-yl]acetic acid
CID 87318978
2-[(3S)-1-[5-(cyclohexylcarbamoyl)-6-(3-methylbutoxy)-2-pyridinyl]piperidin-3-yl]acetic acid;2-[(3S)-1-[5-(cyclohexylcarbamoyl)-6-(3-phenylpropoxy)-2-pyridinyl]piperidin-3-yl]acetic acid;2-[(3S)-1-[5-(cyclohexylcarbamoyl)-6-(2-pyridin-3-ylethoxy)-2-pyridinyl]piperidin-3-yl]acetic acid
CID 87522556
ethyl 2-amino-6-(phenoxycarbonylamino)-5-[N'-(1-pyridin-3-ylethenyl)carbamimidoyl]pyridine-3-carboxylate
CID 144395599
phenyl N-[6-amino-5-(1-ethoxyethenyl)-3-[N'-(pyridine-3-carbonyl)carbamimidoyl]-2-pyridinyl]carbamate
CID 144395730
6-acetyloxypyridine-3-carboxylic acid;[5-(diethylcarbamoyl)-2-pyridinyl] acetate;[5-(diethylcarbamoyl)-2-pyridinyl] 2-methylbutanoate;bis([5-(diethylcarbamoyl)-2-pyridinyl] prop-2-enoate);N,N-diethyl-6-oxo-1H-pyridine-3-carboxamide;N-ethylethanamine;6-oxo-1H-pyridine-3-carboxylic acid;prop-2-enoyl chloride
CID 157993967
ethyl 4-(6-methoxy-3-pyridinyl)-3-methylbutanoate;ethyl 3-(6-methoxy-3-pyridinyl)-2-methylpropanoate;ethyl (E)-3-(6-methoxy-3-pyridinyl)-2-methylprop-2-enoate;ethyl 3-methyl-4-(6-oxo-1H-pyridin-3-yl)butanoate;ethyl 3-methyl-4-[6-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]-3-pyridinyl]butanoate;6-methoxypyridine-3-carbaldehyde;4-(6-methoxy-3-pyridinyl)-3-methylbutanal;4-(6-methoxy-3-pyridinyl)-3-methylbutanoic acid;3-(6-methoxy-3-pyridinyl)-2-methylpropanal;3-(6-methoxy-3-pyridinyl)-2-methylpropan-1-ol;3-methyl-4-[6-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]-3-pyridinyl]butanoic acid
CID 158065690
2-[(3S)-1-[5-(cyclohexylcarbamoyl)-6-methoxy-2-pyridinyl]piperidin-3-yl]acetic acid;2-[(3S)-1-[5-(cyclohexylcarbamoyl)-6-(2-pyridin-3-ylethoxy)-2-pyridinyl]piperidin-3-yl]acetic acid
CID 158134846
2-(4-anilinophenoxy)pyridine-3-carboxylic acid;N-(2-methylpropyl)-2-[4-(pyridin-2-ylamino)phenoxy]pyridine-3-carboxamide;1-[2-[4-(pyridin-2-ylamino)phenoxy]-3-pyridinyl]ethanone
CID 158403273

Frequently Asked Questions

What is the IUPAC name of azane;ethyl 6-aminopyridine-3-carboxylate;ethyl 6-(phenoxycarbonylamino)pyridine-3-carboxylate;ethyl 6-(pyridin-4-ylmethylcarbamoylamino)pyridine-3-carboxylate;phenyl carbonochloridate;pyridin-4-ylmethanamine;6-(pyridin-4-ylmethylcarbamoylamino)pyridine-3-carboxamide;6-(pyridin-4-ylmethylcarbamoylamino)pyridine-3-carboxylic acid;hydrochloride?
The IUPAC name of azane;ethyl 6-aminopyridine-3-carboxylate;ethyl 6-(phenoxycarbonylamino)pyridine-3-carboxylate;ethyl 6-(pyridin-4-ylmethylcarbamoylamino)pyridine-3-carboxylate;phenyl carbonochloridate;pyridin-4-ylmethanamine;6-(pyridin-4-ylmethylcarbamoylamino)pyridine-3-carboxamide;6-(pyridin-4-ylmethylcarbamoylamino)pyridine-3-carboxylic acid;hydrochloride (CID 159103862) is azane;ethyl 6-aminopyridine-3-carboxylate;ethyl 6-(phenoxycarbonylamino)pyridine-3-carboxylate;ethyl 6-(pyridin-4-ylmethylcarbamoylamino)pyridine-3-carboxylate;phenyl carbonochloridate;pyridin-4-ylmethanamine;6-(pyridin-4-ylmethylcarbamoylamino)pyridine-3-carboxamide;6-(pyridin-4-ylmethylcarbamoylamino)pyridine-3-carboxylic acid;hydrochloride.
What is the SMILES notation for azane;ethyl 6-aminopyridine-3-carboxylate;ethyl 6-(phenoxycarbonylamino)pyridine-3-carboxylate;ethyl 6-(pyridin-4-ylmethylcarbamoylamino)pyridine-3-carboxylate;phenyl carbonochloridate;pyridin-4-ylmethanamine;6-(pyridin-4-ylmethylcarbamoylamino)pyridine-3-carboxamide;6-(pyridin-4-ylmethylcarbamoylamino)pyridine-3-carboxylic acid;hydrochloride?
The canonical SMILES for azane;ethyl 6-aminopyridine-3-carboxylate;ethyl 6-(phenoxycarbonylamino)pyridine-3-carboxylate;ethyl 6-(pyridin-4-ylmethylcarbamoylamino)pyridine-3-carboxylate;phenyl carbonochloridate;pyridin-4-ylmethanamine;6-(pyridin-4-ylmethylcarbamoylamino)pyridine-3-carboxamide;6-(pyridin-4-ylmethylcarbamoylamino)pyridine-3-carboxylic acid;hydrochloride is CCOC(=O)c1ccc(N)nc1.CCOC(=O)c1ccc(NC(=O)NCc2ccncc2)nc1.CCOC(=O)c1ccc(NC(=O)Oc2ccccc2)nc1.Cl.N.NC(=O)c1ccc(NC(=O)NCc2ccncc2)nc1.NCc1ccncc1.O=C(Cl)Oc1ccccc1.O=C(NCc1ccncc1)Nc1ccc(C(=O)O)cn1.
What is the InChIKey of azane;ethyl 6-aminopyridine-3-carboxylate;ethyl 6-(phenoxycarbonylamino)pyridine-3-carboxylate;ethyl 6-(pyridin-4-ylmethylcarbamoylamino)pyridine-3-carboxylate;phenyl carbonochloridate;pyridin-4-ylmethanamine;6-(pyridin-4-ylmethylcarbamoylamino)pyridine-3-carboxamide;6-(pyridin-4-ylmethylcarbamoylamino)pyridine-3-carboxylic acid;hydrochloride?
The InChIKey is PIZSPCDWWWPTHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N4O3.C15H14N2O4.C13H13N5O2.C13H12N4O3.C8H10N2O2.C7H5ClO2.C6H8N2.ClH.H3N/c1-2-22-14(20)12-3-4-13(17-10-12)19-15(21)18-9-11-5-7-16-8-6-11;1-2-20-14(18)11-8-9-13(16-10-11)17-15(19)21-12-6-4-3-5-7-12;14-12(19)10-1-2-11(16-8-10)18-13(20)17-7-9-3-5-15-6-4-9;18-12(19)10-1-2-11(15-8-10)17-13(20)16-7-9-3-5-14-6-4-9;1-2-12-8(11)6-3-4-7(9)10-5-6;8-7(9)10-6-4-2-1-3-5-6;7-5-6-1-3-8-4-2-6;;/h3-8,10H,2,9H2,1H3,(H2,17,18,19,21);3-10H,2H2,1H3,(H,16,17,19);1-6,8H,7H2,(H2,14,19)(H2,16,17,18,20);1-6,8H,7H2,(H,18,19)(H2,15,16,17,20);3-5H,2H2,1H3,(H2,9,10);1-5H;1-4H,5,7H2;1H;1H3.
What are the key properties of azane;ethyl 6-aminopyridine-3-carboxylate;ethyl 6-(phenoxycarbonylamino)pyridine-3-carboxylate;ethyl 6-(pyridin-4-ylmethylcarbamoylamino)pyridine-3-carboxylate;phenyl carbonochloridate;pyridin-4-ylmethanamine;6-(pyridin-4-ylmethylcarbamoylamino)pyridine-3-carboxamide;6-(pyridin-4-ylmethylcarbamoylamino)pyridine-3-carboxylic acid;hydrochloride?
azane;ethyl 6-aminopyridine-3-carboxylate;ethyl 6-(phenoxycarbonylamino)pyridine-3-carboxylate;ethyl 6-(pyridin-4-ylmethylcarbamoylamino)pyridine-3-carboxylate;phenyl carbonochloridate;pyridin-4-ylmethanamine;6-(pyridin-4-ylmethylcarbamoylamino)pyridine-3-carboxamide;6-(pyridin-4-ylmethylcarbamoylamino)pyridine-3-carboxylic acid;hydrochloride has a molecular weight of 1614.53 g/mol, XLogP of 11.63, 21 rotatable bonds, 12 hydrogen bond donors, and 27 hydrogen bond acceptors.
Where does this data come from?
All data for azane;ethyl 6-aminopyridine-3-carboxylate;ethyl 6-(phenoxycarbonylamino)pyridine-3-carboxylate;ethyl 6-(pyridin-4-ylmethylcarbamoylamino)pyridine-3-carboxylate;phenyl carbonochloridate;pyridin-4-ylmethanamine;6-(pyridin-4-ylmethylcarbamoylamino)pyridine-3-carboxamide;6-(pyridin-4-ylmethylcarbamoylamino)pyridine-3-carboxylic acid;hydrochloride is sourced from PubChem (CID 159103862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).