6-[[bis(pyridin-2-ylmethyl)amino]methyl]pyridine-3-carboxylic acid;tert-butyl 4-[6-[[bis(pyridin-2-ylmethyl)amino]methyl]pyridine-3-carbonyl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate

C56H70N12O7 — CID 157373503

IUPAC6-[[bis(pyridin-2-ylmethyl)amino]methyl]pyridine-3-carboxylic acid;tert-butyl 4-[6-[[bis(pyridin-2-ylmethyl)amino]methyl]pyridine-3-carbonyl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(C(=O)c2ccc(CN(Cc3ccccn3)Cc3ccccn3)nc2)CC1.CC(C)(C)OC(=O)N1CCNCC1.O=C(O)c1ccc(CN(Cc2ccccn2)Cc2ccccn2)nc1
InChIInChI=1S/C28H34N6O3.C19H18N4O2.C9H18N2O2/c1-28(2,3)37-27(36)34-16-14-33(15-17-34)26(35)22-10-11-25(31-18-22)21-32(19-23-8-4-6-12-29-23)20-24-9-5-7-13-30-24;24-19(25)15-7-8-18(22-11-15)14-23(12-16-5-1-3-9-20-16)13-17-6-2-4-10-21-17;1-9(2,3)13-8(12)11-6-4-10-5-7-11/h4-13,18H,14-17,19-21H2,1-3H3;1-11H,12-14H2,(H,24,25);10H,4-7H2,1-3H3
InChIKeyBKAUADDKNNRBLA-UHFFFAOYSA-N
MW1023.25 g/mol
LogP7.37
Rot. Bonds14

About 6-[[bis(pyridin-2-ylmethyl)amino]methyl]pyridine-3-carboxylic acid;tert-butyl 4-[6-[[bis(pyridin-2-ylmethyl)amino]methyl]pyridine-3-carbonyl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate

6-[[bis(pyridin-2-ylmethyl)amino]methyl]pyridine-3-carboxylic acid;tert-butyl 4-[6-[[bis(pyridin-2-ylmethyl)amino]methyl]pyridine-3-carbonyl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate (PubChem CID 157373503) has the molecular formula C56H70N12O7 and a molecular weight of 1023.25 g/mol. Its IUPAC name is 6-[[bis(pyridin-2-ylmethyl)amino]methyl]pyridine-3-carboxylic acid;tert-butyl 4-[6-[[bis(pyridin-2-ylmethyl)amino]methyl]pyridine-3-carbonyl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate.

Molecular Properties

Compound Name6-[[bis(pyridin-2-ylmethyl)amino]methyl]pyridine-3-carboxylic acid;tert-butyl 4-[6-[[bis(pyridin-2-ylmethyl)amino]methyl]pyridine-3-carbonyl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate
PubChem CID157373503
Molecular FormulaC56H70N12O7
Molecular Weight1023.25 g/mol
Exact Mass1022.55
IUPAC Name6-[[bis(pyridin-2-ylmethyl)amino]methyl]pyridine-3-carboxylic acid;tert-butyl 4-[6-[[bis(pyridin-2-ylmethyl)amino]methyl]pyridine-3-carbonyl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(C(=O)c2ccc(CN(Cc3ccccn3)Cc3ccccn3)nc2)CC1.CC(C)(C)OC(=O)N1CCNCC1.O=C(O)c1ccc(CN(Cc2ccccn2)Cc2ccccn2)nc1
InChIInChI=1S/C28H34N6O3.C19H18N4O2.C9H18N2O2/c1-28(2,3)37-27(36)34-16-14-33(15-17-34)26(35)22-10-11-25(31-18-22)21-32(19-23-8-4-6-12-29-23)20-24-9-5-7-13-30-24;24-19(25)15-7-8-18(22-11-15)14-23(12-16-5-1-3-9-20-16)13-17-6-2-4-10-21-17;1-9(2,3)13-8(12)11-6-4-10-5-7-11/h4-13,18H,14-17,19-21H2,1-3H3;1-11H,12-14H2,(H,24,25);10H,4-7H2,1-3H3
InChIKeyBKAUADDKNNRBLA-UHFFFAOYSA-N
XLogP7.37
TPSA212.54 Ų
H-Bond Donors2
H-Bond Acceptors15
Rotatable Bonds14
Heavy Atoms75
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001023.25
LogP ≤ 57.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1015

Analyze 6-[[bis(pyridin-2-ylmethyl)amino]methyl]pyridine-3-carboxylic acid;tert-butyl 4-[6-[[bis(pyridin-2-ylmethyl)amino]methyl]pyridine-3-carbonyl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate with MolForge

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Related Compounds

6-(tert-Butoxycarbonylamino-methyl)-nicotinic acid
CID 21835426
6-(N-Boc-N-2-picolylaminomethyl)nicotinic Acid
CID 21973663
Methyl 6-[2-[bis[2-[(5-methoxycarbonylpyridine-2-carbonyl)amino]ethyl]amino]ethylcarbamoyl]pyridine-3-carboxylate
CID 102358979
tert-butyl (2S,4R)-2-[3-[5-carbamoyl-2-[6-(trifluoromethyl)-3-pyridinyl]-4-pyridinyl]propanoyl]-4-fluoropyrrolidine-1-carboxylate;4-[3-[(2S,4R)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3-oxopropyl]-6-[6-(trifluoromethyl)-3-pyridinyl]pyridine-3-carboxylic acid
CID 157179564
N-[(1R,2S)-2-[(3-butylpiperidin-1-yl)methyl]cyclohexyl]-6-(trifluoromethyl)pyridine-3-carboxamide;cis-(1R,2S)-2-[(3-butylpiperidin-1-yl)methyl]cyclohexan-1-amine;6-(trifluoromethyl)pyridine-3-carboxylic acid;hydrochloride
CID 158867208
methane;6-pyrazin-2-ylpyridine-3-carboxylic acid;6-pyrazin-2-yl-N-[[6-[2-(trifluoromethyl)-4-pyridinyl]-3-pyridinyl]methyl]pyridine-3-carboxamide;[6-[2-(trifluoromethyl)-4-pyridinyl]-3-pyridinyl]methanamine
CID 159136642
2-(Acetamidomethyl)pyridine-4-carboxylic acid;6-(acetamidomethyl)pyridine-3-carboxylic acid;bis(acetyl 2,2,2-trifluoroacetate);2-(aminomethyl)pyridine-4-carboxylic acid;6-(aminomethyl)pyridine-3-carboxylic acid;2-isocyanopyridine-4-carboxylic acid;6-isocyanopyridine-3-carboxylic acid;methanol
CID 160927913
Ethyl pyridine-3-carboxylate;6-[[2-oxo-9-[[4-(trifluoromethyl)phenyl]methyl]-1-oxa-3,9-diazaspiro[5.5]undecan-3-yl]methyl]pyridine-3-carboxylic acid
CID 161868551
4-[[2-Fluoro-5-(trifluoromethyl)phenyl]methyl]piperidine-4-carbonitrile;4-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]-1-(2-pyridin-4-ylpyridine-3-carbonyl)piperidine-4-carbonitrile;methane;2-pyridin-4-ylpyridine-3-carboxylic acid;hydrochloride
CID 167538547
4-[(2,6-Difluoro-4-methylphenyl)methyl]piperidine-4-carbonitrile;4-[[2,6-difluoro-4-(trifluoromethyl)phenyl]methyl]-1-(2-pyridin-4-ylpyridine-3-carbonyl)piperidine-4-carbonitrile;methane;2-pyridin-4-ylpyridine-3-carboxylic acid;hydrochloride
CID 167542608
Methane;4-[(2-methylphenyl)methyl]piperidine-4-carbonitrile;1-(2-pyridin-4-ylpyridine-3-carbonyl)-4-[[2-(trifluoromethyl)phenyl]methyl]piperidine-4-carbonitrile;2-pyridin-4-ylpyridine-3-carboxylic acid;hydrochloride
CID 167548409
Methane;4-(pyridin-2-ylmethyl)piperidine-4-carbonitrile;4-(pyridin-2-ylmethyl)-1-(2-pyridin-4-ylpyridine-3-carbonyl)piperidine-4-carbonitrile;2-pyridin-4-ylpyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid
CID 167561485

Frequently Asked Questions

What is the IUPAC name of 6-[[bis(pyridin-2-ylmethyl)amino]methyl]pyridine-3-carboxylic acid;tert-butyl 4-[6-[[bis(pyridin-2-ylmethyl)amino]methyl]pyridine-3-carbonyl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate?
The IUPAC name of 6-[[bis(pyridin-2-ylmethyl)amino]methyl]pyridine-3-carboxylic acid;tert-butyl 4-[6-[[bis(pyridin-2-ylmethyl)amino]methyl]pyridine-3-carbonyl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate (CID 157373503) is 6-[[bis(pyridin-2-ylmethyl)amino]methyl]pyridine-3-carboxylic acid;tert-butyl 4-[6-[[bis(pyridin-2-ylmethyl)amino]methyl]pyridine-3-carbonyl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate.
What is the SMILES notation for 6-[[bis(pyridin-2-ylmethyl)amino]methyl]pyridine-3-carboxylic acid;tert-butyl 4-[6-[[bis(pyridin-2-ylmethyl)amino]methyl]pyridine-3-carbonyl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate?
The canonical SMILES for 6-[[bis(pyridin-2-ylmethyl)amino]methyl]pyridine-3-carboxylic acid;tert-butyl 4-[6-[[bis(pyridin-2-ylmethyl)amino]methyl]pyridine-3-carbonyl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(C(=O)c2ccc(CN(Cc3ccccn3)Cc3ccccn3)nc2)CC1.CC(C)(C)OC(=O)N1CCNCC1.O=C(O)c1ccc(CN(Cc2ccccn2)Cc2ccccn2)nc1.
What is the InChIKey of 6-[[bis(pyridin-2-ylmethyl)amino]methyl]pyridine-3-carboxylic acid;tert-butyl 4-[6-[[bis(pyridin-2-ylmethyl)amino]methyl]pyridine-3-carbonyl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate?
The InChIKey is BKAUADDKNNRBLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N6O3.C19H18N4O2.C9H18N2O2/c1-28(2,3)37-27(36)34-16-14-33(15-17-34)26(35)22-10-11-25(31-18-22)21-32(19-23-8-4-6-12-29-23)20-24-9-5-7-13-30-24;24-19(25)15-7-8-18(22-11-15)14-23(12-16-5-1-3-9-20-16)13-17-6-2-4-10-21-17;1-9(2,3)13-8(12)11-6-4-10-5-7-11/h4-13,18H,14-17,19-21H2,1-3H3;1-11H,12-14H2,(H,24,25);10H,4-7H2,1-3H3.
What are the key properties of 6-[[bis(pyridin-2-ylmethyl)amino]methyl]pyridine-3-carboxylic acid;tert-butyl 4-[6-[[bis(pyridin-2-ylmethyl)amino]methyl]pyridine-3-carbonyl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate?
6-[[bis(pyridin-2-ylmethyl)amino]methyl]pyridine-3-carboxylic acid;tert-butyl 4-[6-[[bis(pyridin-2-ylmethyl)amino]methyl]pyridine-3-carbonyl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate has a molecular weight of 1023.25 g/mol, XLogP of 7.37, 14 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[bis(pyridin-2-ylmethyl)amino]methyl]pyridine-3-carboxylic acid;tert-butyl 4-[6-[[bis(pyridin-2-ylmethyl)amino]methyl]pyridine-3-carbonyl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate is sourced from PubChem (CID 157373503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).