cis-(1R,2S)-2-[[3-(2-methylpropyl)piperidin-1-yl]methyl]cyclohexan-1-amine;6-imidazol-1-yl-N-[(1R,2S)-2-[[3-(2-methylpropyl)piperidin-1-yl]methyl]cyclohexyl]pyridine-3-carboxamide;6-imidazol-1-ylpyridine-3-carboxylic acid;hydrochloride

C50H77ClN10O3 — CID 157459181

IUPACcis-(1R,2S)-2-[[3-(2-methylpropyl)piperidin-1-yl]methyl]cyclohexan-1-amine;6-imidazol-1-yl-N-[(1R,2S)-2-[[3-(2-methylpropyl)piperidin-1-yl]methyl]cyclohexyl]pyridine-3-carboxamide;6-imidazol-1-ylpyridine-3-carboxylic acid;hydrochloride
SMILESCC(C)CC1CCCN(C[C@@H]2CCCC[C@H]2N)C1.CC(C)CC1CCCN(C[C@@H]2CCCC[C@H]2NC(=O)c2ccc(-n3ccnc3)nc2)C1.Cl.O=C(O)c1ccc(-n2ccnc2)nc1
InChIInChI=1S/C25H37N5O.C16H32N2.C9H7N3O2.ClH/c1-19(2)14-20-6-5-12-29(16-20)17-22-7-3-4-8-23(22)28-25(31)21-9-10-24(27-15-21)30-13-11-26-18-30;1-13(2)10-14-6-5-9-18(11-14)12-15-7-3-4-8-16(15)17;13-9(14)7-1-2-8(11-5-7)12-4-3-10-6-12;/h9-11,13,15,18-20,22-23H,3-8,12,14,16-17H2,1-2H3,(H,28,31);13-16H,3-12,17H2,1-2H3;1-6H,(H,13,14);1H/t20?,22-,23+;14?,15-,16+;;/m00../s1
InChIKeyWOXRUGVHYHFJSL-JZCPJYRVSA-N
MW901.69 g/mol
LogP8.96
Rot. Bonds13

About cis-(1R,2S)-2-[[3-(2-methylpropyl)piperidin-1-yl]methyl]cyclohexan-1-amine;6-imidazol-1-yl-N-[(1R,2S)-2-[[3-(2-methylpropyl)piperidin-1-yl]methyl]cyclohexyl]pyridine-3-carboxamide;6-imidazol-1-ylpyridine-3-carboxylic acid;hydrochloride

cis-(1R,2S)-2-[[3-(2-methylpropyl)piperidin-1-yl]methyl]cyclohexan-1-amine;6-imidazol-1-yl-N-[(1R,2S)-2-[[3-(2-methylpropyl)piperidin-1-yl]methyl]cyclohexyl]pyridine-3-carboxamide;6-imidazol-1-ylpyridine-3-carboxylic acid;hydrochloride (PubChem CID 157459181) has the molecular formula C50H77ClN10O3 and a molecular weight of 901.69 g/mol. Its IUPAC name is cis-(1R,2S)-2-[[3-(2-methylpropyl)piperidin-1-yl]methyl]cyclohexan-1-amine;6-imidazol-1-yl-N-[(1R,2S)-2-[[3-(2-methylpropyl)piperidin-1-yl]methyl]cyclohexyl]pyridine-3-carboxamide;6-imidazol-1-ylpyridine-3-carboxylic acid;hydrochloride.

Molecular Properties

Compound Namecis-(1R,2S)-2-[[3-(2-methylpropyl)piperidin-1-yl]methyl]cyclohexan-1-amine;6-imidazol-1-yl-N-[(1R,2S)-2-[[3-(2-methylpropyl)piperidin-1-yl]methyl]cyclohexyl]pyridine-3-carboxamide;6-imidazol-1-ylpyridine-3-carboxylic acid;hydrochloride
PubChem CID157459181
Molecular FormulaC50H77ClN10O3
Molecular Weight901.69 g/mol
Exact Mass900.59
IUPAC Namecis-(1R,2S)-2-[[3-(2-methylpropyl)piperidin-1-yl]methyl]cyclohexan-1-amine;6-imidazol-1-yl-N-[(1R,2S)-2-[[3-(2-methylpropyl)piperidin-1-yl]methyl]cyclohexyl]pyridine-3-carboxamide;6-imidazol-1-ylpyridine-3-carboxylic acid;hydrochloride
SMILESCC(C)CC1CCCN(C[C@@H]2CCCC[C@H]2N)C1.CC(C)CC1CCCN(C[C@@H]2CCCC[C@H]2NC(=O)c2ccc(-n3ccnc3)nc2)C1.Cl.O=C(O)c1ccc(-n2ccnc2)nc1
InChIInChI=1S/C25H37N5O.C16H32N2.C9H7N3O2.ClH/c1-19(2)14-20-6-5-12-29(16-20)17-22-7-3-4-8-23(22)28-25(31)21-9-10-24(27-15-21)30-13-11-26-18-30;1-13(2)10-14-6-5-9-18(11-14)12-15-7-3-4-8-16(15)17;13-9(14)7-1-2-8(11-5-7)12-4-3-10-6-12;/h9-11,13,15,18-20,22-23H,3-8,12,14,16-17H2,1-2H3,(H,28,31);13-16H,3-12,17H2,1-2H3;1-6H,(H,13,14);1H/t20?,22-,23+;14?,15-,16+;;/m00../s1
InChIKeyWOXRUGVHYHFJSL-JZCPJYRVSA-N
XLogP8.96
TPSA160.32 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500901.69
LogP ≤ 58.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze cis-(1R,2S)-2-[[3-(2-methylpropyl)piperidin-1-yl]methyl]cyclohexan-1-amine;6-imidazol-1-yl-N-[(1R,2S)-2-[[3-(2-methylpropyl)piperidin-1-yl]methyl]cyclohexyl]pyridine-3-carboxamide;6-imidazol-1-ylpyridine-3-carboxylic acid;hydrochloride with MolForge

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Related Compounds

5-[[4-[[1-[2-[1-[3-Carboxy-5-[(2-fluorobenzoyl)amino]-2-pyridinyl]piperidin-4-yl]ethyl]piperidin-4-yl]methyl]benzoyl]amino]-2-(4-piperidin-1-ylpiperidin-1-yl)pyridine-3-carboxylic acid
CID 155075257
methyl 3-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-2-[3-(trifluoromethyl)phenyl]imidazo[1,2-a]pyridine-8-carboxylate;N-[(1S)-1-phenylethyl]-3-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-2-[3-(trifluoromethyl)phenyl]imidazo[1,2-a]pyridine-8-carboxamide
CID 157590680
N-phenyl-2-[3-(trifluoromethyl)phenyl]imidazo[1,2-a]pyridine-8-carboxamide;2-[3-(trifluoromethyl)phenyl]imidazo[1,2-a]pyridine-8-carboxylic acid
CID 159005476
N-[6-(morpholin-4-ylmethyl)-2-pyridinyl]-2-[3-(trifluoromethyl)phenyl]imidazo[1,2-a]pyridine-8-carboxamide;2-[3-(trifluoromethyl)phenyl]imidazo[1,2-a]pyridine-8-carboxylic acid
CID 159024149
methyl 3-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-2-[3-(trifluoromethyl)phenyl]imidazo[1,2-a]pyridine-6-carboxylate;3-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-2-[3-(trifluoromethyl)phenyl]imidazo[1,2-a]pyridine-6-carboxylic acid;[3-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-2-[3-(trifluoromethyl)phenyl]imidazo[1,2-a]pyridin-6-yl]-piperidin-1-ylmethanone;hydrochloride
CID 159505469
4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-methylpyrrolo[2,1-f][1,2,4]triazine-6-carboxylic acid;[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-methylpyrrolo[2,1-f][1,2,4]triazin-6-yl]-(4-methylpiperazin-1-yl)methanone;1-methylpiperazine
CID 164979185
2-(3-hydroxy-3-methylbutyl)-N-methyl-6-[[6-(trifluoromethyl)pyridine-2-carbonyl]amino]imidazo[1,2-a]pyridine-7-carboxamide;2-(3-hydroxy-3-methylbutyl)-6-[[6-(trifluoromethyl)pyridine-2-carbonyl]amino]imidazo[1,2-a]pyridine-7-carboxylic acid
CID 164994057
2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-3-[[[2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-6-(pyrazin-2-ylamino)pyridine-4-carbonyl]amino]methyl]-6-(pyrazin-2-ylamino)pyridine-4-carboxylic acid
CID 172702868
2-[[3-[3-[[4-[6-[(6-Acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]methyl]pyrrolidin-1-yl]cyclobutyl]amino]-6-fluoropyridine-3-carboxylic acid
CID 178071493
5-[(4-Fluorobenzoyl)amino]-2-[4-(2-methylimidazo[4,5-b]pyridin-3-yl)piperidin-1-yl]pyridine-3-carboxylic acid
CID 83286227
4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide;pyridine-3-carboxylic acid
CID 42613030
5-Methyl-6-[4-[2-(2-methylpyrrolidin-1-yl)-6-(2-propan-2-yl-4-pyridinyl)pyrimidin-4-yl]piperazin-1-yl]pyridine-3-carboxylic acid
CID 59168268

Frequently Asked Questions

What is the IUPAC name of cis-(1R,2S)-2-[[3-(2-methylpropyl)piperidin-1-yl]methyl]cyclohexan-1-amine;6-imidazol-1-yl-N-[(1R,2S)-2-[[3-(2-methylpropyl)piperidin-1-yl]methyl]cyclohexyl]pyridine-3-carboxamide;6-imidazol-1-ylpyridine-3-carboxylic acid;hydrochloride?
The IUPAC name of cis-(1R,2S)-2-[[3-(2-methylpropyl)piperidin-1-yl]methyl]cyclohexan-1-amine;6-imidazol-1-yl-N-[(1R,2S)-2-[[3-(2-methylpropyl)piperidin-1-yl]methyl]cyclohexyl]pyridine-3-carboxamide;6-imidazol-1-ylpyridine-3-carboxylic acid;hydrochloride (CID 157459181) is cis-(1R,2S)-2-[[3-(2-methylpropyl)piperidin-1-yl]methyl]cyclohexan-1-amine;6-imidazol-1-yl-N-[(1R,2S)-2-[[3-(2-methylpropyl)piperidin-1-yl]methyl]cyclohexyl]pyridine-3-carboxamide;6-imidazol-1-ylpyridine-3-carboxylic acid;hydrochloride.
What is the SMILES notation for cis-(1R,2S)-2-[[3-(2-methylpropyl)piperidin-1-yl]methyl]cyclohexan-1-amine;6-imidazol-1-yl-N-[(1R,2S)-2-[[3-(2-methylpropyl)piperidin-1-yl]methyl]cyclohexyl]pyridine-3-carboxamide;6-imidazol-1-ylpyridine-3-carboxylic acid;hydrochloride?
The canonical SMILES for cis-(1R,2S)-2-[[3-(2-methylpropyl)piperidin-1-yl]methyl]cyclohexan-1-amine;6-imidazol-1-yl-N-[(1R,2S)-2-[[3-(2-methylpropyl)piperidin-1-yl]methyl]cyclohexyl]pyridine-3-carboxamide;6-imidazol-1-ylpyridine-3-carboxylic acid;hydrochloride is CC(C)CC1CCCN(C[C@@H]2CCCC[C@H]2N)C1.CC(C)CC1CCCN(C[C@@H]2CCCC[C@H]2NC(=O)c2ccc(-n3ccnc3)nc2)C1.Cl.O=C(O)c1ccc(-n2ccnc2)nc1.
What is the InChIKey of cis-(1R,2S)-2-[[3-(2-methylpropyl)piperidin-1-yl]methyl]cyclohexan-1-amine;6-imidazol-1-yl-N-[(1R,2S)-2-[[3-(2-methylpropyl)piperidin-1-yl]methyl]cyclohexyl]pyridine-3-carboxamide;6-imidazol-1-ylpyridine-3-carboxylic acid;hydrochloride?
The InChIKey is WOXRUGVHYHFJSL-JZCPJYRVSA-N. The full InChI is InChI=1S/C25H37N5O.C16H32N2.C9H7N3O2.ClH/c1-19(2)14-20-6-5-12-29(16-20)17-22-7-3-4-8-23(22)28-25(31)21-9-10-24(27-15-21)30-13-11-26-18-30;1-13(2)10-14-6-5-9-18(11-14)12-15-7-3-4-8-16(15)17;13-9(14)7-1-2-8(11-5-7)12-4-3-10-6-12;/h9-11,13,15,18-20,22-23H,3-8,12,14,16-17H2,1-2H3,(H,28,31);13-16H,3-12,17H2,1-2H3;1-6H,(H,13,14);1H/t20?,22-,23+;14?,15-,16+;;/m00../s1.
What are the key properties of cis-(1R,2S)-2-[[3-(2-methylpropyl)piperidin-1-yl]methyl]cyclohexan-1-amine;6-imidazol-1-yl-N-[(1R,2S)-2-[[3-(2-methylpropyl)piperidin-1-yl]methyl]cyclohexyl]pyridine-3-carboxamide;6-imidazol-1-ylpyridine-3-carboxylic acid;hydrochloride?
cis-(1R,2S)-2-[[3-(2-methylpropyl)piperidin-1-yl]methyl]cyclohexan-1-amine;6-imidazol-1-yl-N-[(1R,2S)-2-[[3-(2-methylpropyl)piperidin-1-yl]methyl]cyclohexyl]pyridine-3-carboxamide;6-imidazol-1-ylpyridine-3-carboxylic acid;hydrochloride has a molecular weight of 901.69 g/mol, XLogP of 8.96, 13 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,2S)-2-[[3-(2-methylpropyl)piperidin-1-yl]methyl]cyclohexan-1-amine;6-imidazol-1-yl-N-[(1R,2S)-2-[[3-(2-methylpropyl)piperidin-1-yl]methyl]cyclohexyl]pyridine-3-carboxamide;6-imidazol-1-ylpyridine-3-carboxylic acid;hydrochloride is sourced from PubChem (CID 157459181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).