tert-butyl 5-(aminomethyl)pyridine-2-carboxylate;tert-butyl 5-[2-[4-[[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]cyclohexyl]ethyl]pyridine-2-carboxylate;4-[[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]cyclohexan-1-one;5-[2-[4-[[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]cyclohexyl]ethyl]pyridine-2-carboxylic acid;hydrochloride

C88H118ClN7O7 — CID 158020069

IUPACtert-butyl 5-(aminomethyl)pyridine-2-carboxylate;tert-butyl 5-[2-[4-[[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]cyclohexyl]ethyl]pyridine-2-carboxylate;4-[[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]cyclohexan-1-one;5-[2-[4-[[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]cyclohexyl]ethyl]pyridine-2-carboxylic acid;hydrochloride
SMILESCC(C)(C)OC(=O)c1ccc(CN)cn1.CC/C(=C\c1ccccc1)[C@@H]1C[C@H]1NC1CCC(=O)CC1.CC/C(=C\c1ccccc1)[C@@H]1C[C@H]1NC1CCC(CCc2ccc(C(=O)O)nc2)CC1.CC/C(=C\c1ccccc1)[C@@H]1C[C@H]1NC1CCC(CCc2ccc(C(=O)OC(C)(C)C)nc2)CC1.Cl
InChIInChI=1S/C31H42N2O2.C27H34N2O2.C19H25NO.C11H16N2O2.ClH/c1-5-25(19-23-9-7-6-8-10-23)27-20-29(27)33-26-16-13-22(14-17-26)11-12-24-15-18-28(32-21-24)30(34)35-31(2,3)4;1-2-22(16-20-6-4-3-5-7-20)24-17-26(24)29-23-13-10-19(11-14-23)8-9-21-12-15-25(27(30)31)28-18-21;1-2-15(12-14-6-4-3-5-7-14)18-13-19(18)20-16-8-10-17(21)11-9-16;1-11(2,3)15-10(14)9-5-4-8(6-12)7-13-9;/h6-10,15,18-19,21-22,26-27,29,33H,5,11-14,16-17,20H2,1-4H3;3-7,12,15-16,18-19,23-24,26,29H,2,8-11,13-14,17H2,1H3,(H,30,31);3-7,12,16,18-20H,2,8-11,13H2,1H3;4-5,7H,6,12H2,1-3H3;1H/b25-19+;22-16+;15-12+;;/t22?,26?,27-,29+;19?,23?,24-,26+;18-,19+;;/m000../s1
InChIKeyVLBCHFGATVLWDQ-HFMCJQTISA-N
MW1421.41 g/mol
LogP18.63
Rot. Bonds25

About tert-butyl 5-(aminomethyl)pyridine-2-carboxylate;tert-butyl 5-[2-[4-[[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]cyclohexyl]ethyl]pyridine-2-carboxylate;4-[[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]cyclohexan-1-one;5-[2-[4-[[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]cyclohexyl]ethyl]pyridine-2-carboxylic acid;hydrochloride

tert-butyl 5-(aminomethyl)pyridine-2-carboxylate;tert-butyl 5-[2-[4-[[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]cyclohexyl]ethyl]pyridine-2-carboxylate;4-[[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]cyclohexan-1-one;5-[2-[4-[[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]cyclohexyl]ethyl]pyridine-2-carboxylic acid;hydrochloride (PubChem CID 158020069) has the molecular formula C88H118ClN7O7 and a molecular weight of 1421.41 g/mol. Its IUPAC name is tert-butyl 5-(aminomethyl)pyridine-2-carboxylate;tert-butyl 5-[2-[4-[[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]cyclohexyl]ethyl]pyridine-2-carboxylate;4-[[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]cyclohexan-1-one;5-[2-[4-[[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]cyclohexyl]ethyl]pyridine-2-carboxylic acid;hydrochloride.

Molecular Properties

Compound Nametert-butyl 5-(aminomethyl)pyridine-2-carboxylate;tert-butyl 5-[2-[4-[[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]cyclohexyl]ethyl]pyridine-2-carboxylate;4-[[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]cyclohexan-1-one;5-[2-[4-[[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]cyclohexyl]ethyl]pyridine-2-carboxylic acid;hydrochloride
PubChem CID158020069
Molecular FormulaC88H118ClN7O7
Molecular Weight1421.41 g/mol
Exact Mass1419.88
IUPAC Nametert-butyl 5-(aminomethyl)pyridine-2-carboxylate;tert-butyl 5-[2-[4-[[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]cyclohexyl]ethyl]pyridine-2-carboxylate;4-[[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]cyclohexan-1-one;5-[2-[4-[[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]cyclohexyl]ethyl]pyridine-2-carboxylic acid;hydrochloride
SMILESCC(C)(C)OC(=O)c1ccc(CN)cn1.CC/C(=C\c1ccccc1)[C@@H]1C[C@H]1NC1CCC(=O)CC1.CC/C(=C\c1ccccc1)[C@@H]1C[C@H]1NC1CCC(CCc2ccc(C(=O)O)nc2)CC1.CC/C(=C\c1ccccc1)[C@@H]1C[C@H]1NC1CCC(CCc2ccc(C(=O)OC(C)(C)C)nc2)CC1.Cl
InChIInChI=1S/C31H42N2O2.C27H34N2O2.C19H25NO.C11H16N2O2.ClH/c1-5-25(19-23-9-7-6-8-10-23)27-20-29(27)33-26-16-13-22(14-17-26)11-12-24-15-18-28(32-21-24)30(34)35-31(2,3)4;1-2-22(16-20-6-4-3-5-7-20)24-17-26(24)29-23-13-10-19(11-14-23)8-9-21-12-15-25(27(30)31)28-18-21;1-2-15(12-14-6-4-3-5-7-14)18-13-19(18)20-16-8-10-17(21)11-9-16;1-11(2,3)15-10(14)9-5-4-8(6-12)7-13-9;/h6-10,15,18-19,21-22,26-27,29,33H,5,11-14,16-17,20H2,1-4H3;3-7,12,15-16,18-19,23-24,26,29H,2,8-11,13-14,17H2,1H3,(H,30,31);3-7,12,16,18-20H,2,8-11,13H2,1H3;4-5,7H,6,12H2,1-3H3;1H/b25-19+;22-16+;15-12+;;/t22?,26?,27-,29+;19?,23?,24-,26+;18-,19+;;/m000../s1
InChIKeyVLBCHFGATVLWDQ-HFMCJQTISA-N
XLogP18.63
TPSA207.75 Ų
H-Bond Donors5
H-Bond Acceptors13
Rotatable Bonds25
Heavy Atoms103
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001421.41
LogP ≤ 518.63
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1013

Analyze tert-butyl 5-(aminomethyl)pyridine-2-carboxylate;tert-butyl 5-[2-[4-[[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]cyclohexyl]ethyl]pyridine-2-carboxylate;4-[[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]cyclohexan-1-one;5-[2-[4-[[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]cyclohexyl]ethyl]pyridine-2-carboxylic acid;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-(aminomethyl)pyridine-2-carboxylate;tert-butyl 5-[2-[4-[[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]cyclohexyl]ethyl]pyridine-2-carboxylate;4-[[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]cyclohexan-1-one;5-[2-[4-[[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]cyclohexyl]ethyl]pyridine-2-carboxylic acid;hydrochloride?
The IUPAC name of tert-butyl 5-(aminomethyl)pyridine-2-carboxylate;tert-butyl 5-[2-[4-[[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]cyclohexyl]ethyl]pyridine-2-carboxylate;4-[[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]cyclohexan-1-one;5-[2-[4-[[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]cyclohexyl]ethyl]pyridine-2-carboxylic acid;hydrochloride (CID 158020069) is tert-butyl 5-(aminomethyl)pyridine-2-carboxylate;tert-butyl 5-[2-[4-[[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]cyclohexyl]ethyl]pyridine-2-carboxylate;4-[[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]cyclohexan-1-one;5-[2-[4-[[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]cyclohexyl]ethyl]pyridine-2-carboxylic acid;hydrochloride.
What is the SMILES notation for tert-butyl 5-(aminomethyl)pyridine-2-carboxylate;tert-butyl 5-[2-[4-[[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]cyclohexyl]ethyl]pyridine-2-carboxylate;4-[[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]cyclohexan-1-one;5-[2-[4-[[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]cyclohexyl]ethyl]pyridine-2-carboxylic acid;hydrochloride?
The canonical SMILES for tert-butyl 5-(aminomethyl)pyridine-2-carboxylate;tert-butyl 5-[2-[4-[[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]cyclohexyl]ethyl]pyridine-2-carboxylate;4-[[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]cyclohexan-1-one;5-[2-[4-[[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]cyclohexyl]ethyl]pyridine-2-carboxylic acid;hydrochloride is CC(C)(C)OC(=O)c1ccc(CN)cn1.CC/C(=C\c1ccccc1)[C@@H]1C[C@H]1NC1CCC(=O)CC1.CC/C(=C\c1ccccc1)[C@@H]1C[C@H]1NC1CCC(CCc2ccc(C(=O)O)nc2)CC1.CC/C(=C\c1ccccc1)[C@@H]1C[C@H]1NC1CCC(CCc2ccc(C(=O)OC(C)(C)C)nc2)CC1.Cl.
What is the InChIKey of tert-butyl 5-(aminomethyl)pyridine-2-carboxylate;tert-butyl 5-[2-[4-[[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]cyclohexyl]ethyl]pyridine-2-carboxylate;4-[[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]cyclohexan-1-one;5-[2-[4-[[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]cyclohexyl]ethyl]pyridine-2-carboxylic acid;hydrochloride?
The InChIKey is VLBCHFGATVLWDQ-HFMCJQTISA-N. The full InChI is InChI=1S/C31H42N2O2.C27H34N2O2.C19H25NO.C11H16N2O2.ClH/c1-5-25(19-23-9-7-6-8-10-23)27-20-29(27)33-26-16-13-22(14-17-26)11-12-24-15-18-28(32-21-24)30(34)35-31(2,3)4;1-2-22(16-20-6-4-3-5-7-20)24-17-26(24)29-23-13-10-19(11-14-23)8-9-21-12-15-25(27(30)31)28-18-21;1-2-15(12-14-6-4-3-5-7-14)18-13-19(18)20-16-8-10-17(21)11-9-16;1-11(2,3)15-10(14)9-5-4-8(6-12)7-13-9;/h6-10,15,18-19,21-22,26-27,29,33H,5,11-14,16-17,20H2,1-4H3;3-7,12,15-16,18-19,23-24,26,29H,2,8-11,13-14,17H2,1H3,(H,30,31);3-7,12,16,18-20H,2,8-11,13H2,1H3;4-5,7H,6,12H2,1-3H3;1H/b25-19+;22-16+;15-12+;;/t22?,26?,27-,29+;19?,23?,24-,26+;18-,19+;;/m000../s1.
What are the key properties of tert-butyl 5-(aminomethyl)pyridine-2-carboxylate;tert-butyl 5-[2-[4-[[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]cyclohexyl]ethyl]pyridine-2-carboxylate;4-[[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]cyclohexan-1-one;5-[2-[4-[[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]cyclohexyl]ethyl]pyridine-2-carboxylic acid;hydrochloride?
tert-butyl 5-(aminomethyl)pyridine-2-carboxylate;tert-butyl 5-[2-[4-[[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]cyclohexyl]ethyl]pyridine-2-carboxylate;4-[[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]cyclohexan-1-one;5-[2-[4-[[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]cyclohexyl]ethyl]pyridine-2-carboxylic acid;hydrochloride has a molecular weight of 1421.41 g/mol, XLogP of 18.63, 25 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-(aminomethyl)pyridine-2-carboxylate;tert-butyl 5-[2-[4-[[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]cyclohexyl]ethyl]pyridine-2-carboxylate;4-[[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]cyclohexan-1-one;5-[2-[4-[[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]cyclohexyl]ethyl]pyridine-2-carboxylic acid;hydrochloride is sourced from PubChem (CID 158020069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).