benzyl 4-(2-bromoethyl)piperidine-1-carboxylate;N-[(1S,2R)-2-[[(1S)-1-cyano-3-methylbutyl]carbamoyl]cyclohexyl]-1-[2-(1-methylpiperidin-4-yl)ethyl]indole-2-carboxamide;N-[(1S,2R)-2-[[(1S)-1-cyano-3-methylbutyl]carbamoyl]cyclohexyl]-1-(2-piperidin-4-ylethyl)indole-2-carboxamide;2-piperidin-4-ylethanol

C81H119BrN12O7 — CID 160627763

IUPACbenzyl 4-(2-bromoethyl)piperidine-1-carboxylate;N-[(1S,2R)-2-[[(1S)-1-cyano-3-methylbutyl]carbamoyl]cyclohexyl]-1-[2-(1-methylpiperidin-4-yl)ethyl]indole-2-carboxamide;N-[(1S,2R)-2-[[(1S)-1-cyano-3-methylbutyl]carbamoyl]cyclohexyl]-1-(2-piperidin-4-ylethyl)indole-2-carboxamide;2-piperidin-4-ylethanol
SMILESCC(C)C[C@@H](C#N)NC(=O)[C@@H]1CCCC[C@@H]1NC(=O)c1cc2ccccc2n1CCC1CCN(C)CC1.CC(C)C[C@@H](C#N)NC(=O)[C@@H]1CCCC[C@@H]1NC(=O)c1cc2ccccc2n1CCC1CCNCC1.O=C(OCc1ccccc1)N1CCC(CCBr)CC1.OCCC1CCNCC1
InChIInChI=1S/C30H43N5O2.C29H41N5O2.C15H20BrNO2.C7H15NO/c1-21(2)18-24(20-31)32-29(36)25-9-5-6-10-26(25)33-30(37)28-19-23-8-4-7-11-27(23)35(28)17-14-22-12-15-34(3)16-13-22;1-20(2)17-23(19-30)32-28(35)24-8-4-5-9-25(24)33-29(36)27-18-22-7-3-6-10-26(22)34(27)16-13-21-11-14-31-15-12-21;16-9-6-13-7-10-17(11-8-13)15(18)19-12-14-4-2-1-3-5-14;9-6-3-7-1-4-8-5-2-7/h4,7-8,11,19,21-22,24-26H,5-6,9-10,12-18H2,1-3H3,(H,32,36)(H,33,37);3,6-7,10,18,20-21,23-25,31H,4-5,8-9,11-17H2,1-2H3,(H,32,35)(H,33,36);1-5,13H,6-12H2;7-9H,1-6H2/t24-,25+,26-;23-,24+,25-;;/m00../s1
InChIKeyRHNLCZIPHVYUMO-LIAXMNCGSA-N
MW1452.82 g/mol
LogP13.28
Rot. Bonds24

About benzyl 4-(2-bromoethyl)piperidine-1-carboxylate;N-[(1S,2R)-2-[[(1S)-1-cyano-3-methylbutyl]carbamoyl]cyclohexyl]-1-[2-(1-methylpiperidin-4-yl)ethyl]indole-2-carboxamide;N-[(1S,2R)-2-[[(1S)-1-cyano-3-methylbutyl]carbamoyl]cyclohexyl]-1-(2-piperidin-4-ylethyl)indole-2-carboxamide;2-piperidin-4-ylethanol

benzyl 4-(2-bromoethyl)piperidine-1-carboxylate;N-[(1S,2R)-2-[[(1S)-1-cyano-3-methylbutyl]carbamoyl]cyclohexyl]-1-[2-(1-methylpiperidin-4-yl)ethyl]indole-2-carboxamide;N-[(1S,2R)-2-[[(1S)-1-cyano-3-methylbutyl]carbamoyl]cyclohexyl]-1-(2-piperidin-4-ylethyl)indole-2-carboxamide;2-piperidin-4-ylethanol (PubChem CID 160627763) has the molecular formula C81H119BrN12O7 and a molecular weight of 1452.82 g/mol. Its IUPAC name is benzyl 4-(2-bromoethyl)piperidine-1-carboxylate;N-[(1S,2R)-2-[[(1S)-1-cyano-3-methylbutyl]carbamoyl]cyclohexyl]-1-[2-(1-methylpiperidin-4-yl)ethyl]indole-2-carboxamide;N-[(1S,2R)-2-[[(1S)-1-cyano-3-methylbutyl]carbamoyl]cyclohexyl]-1-(2-piperidin-4-ylethyl)indole-2-carboxamide;2-piperidin-4-ylethanol.

Molecular Properties

Compound Namebenzyl 4-(2-bromoethyl)piperidine-1-carboxylate;N-[(1S,2R)-2-[[(1S)-1-cyano-3-methylbutyl]carbamoyl]cyclohexyl]-1-[2-(1-methylpiperidin-4-yl)ethyl]indole-2-carboxamide;N-[(1S,2R)-2-[[(1S)-1-cyano-3-methylbutyl]carbamoyl]cyclohexyl]-1-(2-piperidin-4-ylethyl)indole-2-carboxamide;2-piperidin-4-ylethanol
PubChem CID160627763
Molecular FormulaC81H119BrN12O7
Molecular Weight1452.82 g/mol
Exact Mass1450.85
IUPAC Namebenzyl 4-(2-bromoethyl)piperidine-1-carboxylate;N-[(1S,2R)-2-[[(1S)-1-cyano-3-methylbutyl]carbamoyl]cyclohexyl]-1-[2-(1-methylpiperidin-4-yl)ethyl]indole-2-carboxamide;N-[(1S,2R)-2-[[(1S)-1-cyano-3-methylbutyl]carbamoyl]cyclohexyl]-1-(2-piperidin-4-ylethyl)indole-2-carboxamide;2-piperidin-4-ylethanol
SMILESCC(C)C[C@@H](C#N)NC(=O)[C@@H]1CCCC[C@@H]1NC(=O)c1cc2ccccc2n1CCC1CCN(C)CC1.CC(C)C[C@@H](C#N)NC(=O)[C@@H]1CCCC[C@@H]1NC(=O)c1cc2ccccc2n1CCC1CCNCC1.O=C(OCc1ccccc1)N1CCC(CCBr)CC1.OCCC1CCNCC1
InChIInChI=1S/C30H43N5O2.C29H41N5O2.C15H20BrNO2.C7H15NO/c1-21(2)18-24(20-31)32-29(36)25-9-5-6-10-26(25)33-30(37)28-19-23-8-4-7-11-27(23)35(28)17-14-22-12-15-34(3)16-13-22;1-20(2)17-23(19-30)32-28(35)24-8-4-5-9-25(24)33-29(36)27-18-22-7-3-6-10-26(22)34(27)16-13-21-11-14-31-15-12-21;16-9-6-13-7-10-17(11-8-13)15(18)19-12-14-4-2-1-3-5-14;9-6-3-7-1-4-8-5-2-7/h4,7-8,11,19,21-22,24-26H,5-6,9-10,12-18H2,1-3H3,(H,32,36)(H,33,37);3,6-7,10,18,20-21,23-25,31H,4-5,8-9,11-17H2,1-2H3,(H,32,35)(H,33,36);1-5,13H,6-12H2;7-9H,1-6H2/t24-,25+,26-;23-,24+,25-;;/m00../s1
InChIKeyRHNLCZIPHVYUMO-LIAXMNCGSA-N
XLogP13.28
TPSA250.91 Ų
H-Bond Donors7
H-Bond Acceptors14
Rotatable Bonds24
Heavy Atoms101
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001452.82
LogP ≤ 513.28
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze benzyl 4-(2-bromoethyl)piperidine-1-carboxylate;N-[(1S,2R)-2-[[(1S)-1-cyano-3-methylbutyl]carbamoyl]cyclohexyl]-1-[2-(1-methylpiperidin-4-yl)ethyl]indole-2-carboxamide;N-[(1S,2R)-2-[[(1S)-1-cyano-3-methylbutyl]carbamoyl]cyclohexyl]-1-(2-piperidin-4-ylethyl)indole-2-carboxamide;2-piperidin-4-ylethanol with MolForge

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Related Compounds

1-(3-chloropropyl)-N-[(1S,2R)-2-[[(1S)-1-cyano-3-methylbutyl]carbamoyl]cyclohexyl]indole-2-carboxamide;cis-(1R,2S)-2-amino-N-[(1S)-1-cyano-3-methylbutyl]cyclohexane-1-carboxamide;hydrochloride
CID 159479780
N-[2-[(1-cyano-2-phenylethyl)carbamoyl]cyclohexyl]-1-methylindole-2-carboxamide
CID 23510236
N-[(1S,2R)-2-[[(1S)-1-cyanobutyl]carbamoyl]cyclohexyl]-1-methylindole-2-carboxamide;bis(N-[(1S,2R)-2-[(1-cyano-4-hydroxybutyl)carbamoyl]cyclohexyl]-1-methylindole-2-carboxamide)
CID 158118235
N-[2-[(1-cyano-2-phenylethyl)carbamoyl]cyclohexyl]-6-hydroxy-1-methylindole-2-carboxamide
CID 23510041
N-[(1S,2R)-2-[[1-cyano-3-[(S)-methylsulfinyl]propyl]carbamoyl]cyclohexyl]-1-methylindole-2-carboxamide
CID 91485427
1-methyl-N-[(1S,2R)-2-[[4-methyl-1-(4-phenylbutylamino)pentan-2-yl]carbamoyl]cyclohexyl]indole-2-carboxamide
CID 58808390
N-[(1S,2R)-2-[[(1S)-1-cyano-3-methylbutyl]carbamoyl]cyclohexyl]-4-[2-(4-methylpiperazin-1-yl)ethoxy]benzamide
CID 11488576
1-methyl-N-[(1S,2R)-2-[[(2S)-4-methyl-1-oxopentan-2-yl]carbamoyl]cyclohexyl]indole-2-carboxamide
CID 58808286
N-[(1S,2R)-2-[(3-hydrazinylidene-6-methyl-2-oxoheptan-4-yl)carbamoyl]cyclohexyl]-1-methylindole-2-carboxamide
CID 140525731
4-bromo-2-methylbutan-2-ol;N-[(1S,2R)-2-[[(1S)-1-cyano-3-methylbutyl]carbamoyl]cyclohexyl]-1-(3-hydroxy-3-methylbutyl)-1H-indene-2-carboxamide
CID 158390809
1-methyl-N-[(1S,2R)-2-[[(2S)-4-methyl-1-(2-methylanilino)pentan-2-yl]carbamoyl]cyclohexyl]indole-2-carboxamide
CID 58808353
N-[(1S,2R)-2-[(1-hydroxyimino-4-methylpentan-2-yl)carbamoyl]cyclohexyl]-1-methylindole-2-carboxamide
CID 87733242

Frequently Asked Questions

What is the IUPAC name of benzyl 4-(2-bromoethyl)piperidine-1-carboxylate;N-[(1S,2R)-2-[[(1S)-1-cyano-3-methylbutyl]carbamoyl]cyclohexyl]-1-[2-(1-methylpiperidin-4-yl)ethyl]indole-2-carboxamide;N-[(1S,2R)-2-[[(1S)-1-cyano-3-methylbutyl]carbamoyl]cyclohexyl]-1-(2-piperidin-4-ylethyl)indole-2-carboxamide;2-piperidin-4-ylethanol?
The IUPAC name of benzyl 4-(2-bromoethyl)piperidine-1-carboxylate;N-[(1S,2R)-2-[[(1S)-1-cyano-3-methylbutyl]carbamoyl]cyclohexyl]-1-[2-(1-methylpiperidin-4-yl)ethyl]indole-2-carboxamide;N-[(1S,2R)-2-[[(1S)-1-cyano-3-methylbutyl]carbamoyl]cyclohexyl]-1-(2-piperidin-4-ylethyl)indole-2-carboxamide;2-piperidin-4-ylethanol (CID 160627763) is benzyl 4-(2-bromoethyl)piperidine-1-carboxylate;N-[(1S,2R)-2-[[(1S)-1-cyano-3-methylbutyl]carbamoyl]cyclohexyl]-1-[2-(1-methylpiperidin-4-yl)ethyl]indole-2-carboxamide;N-[(1S,2R)-2-[[(1S)-1-cyano-3-methylbutyl]carbamoyl]cyclohexyl]-1-(2-piperidin-4-ylethyl)indole-2-carboxamide;2-piperidin-4-ylethanol.
What is the SMILES notation for benzyl 4-(2-bromoethyl)piperidine-1-carboxylate;N-[(1S,2R)-2-[[(1S)-1-cyano-3-methylbutyl]carbamoyl]cyclohexyl]-1-[2-(1-methylpiperidin-4-yl)ethyl]indole-2-carboxamide;N-[(1S,2R)-2-[[(1S)-1-cyano-3-methylbutyl]carbamoyl]cyclohexyl]-1-(2-piperidin-4-ylethyl)indole-2-carboxamide;2-piperidin-4-ylethanol?
The canonical SMILES for benzyl 4-(2-bromoethyl)piperidine-1-carboxylate;N-[(1S,2R)-2-[[(1S)-1-cyano-3-methylbutyl]carbamoyl]cyclohexyl]-1-[2-(1-methylpiperidin-4-yl)ethyl]indole-2-carboxamide;N-[(1S,2R)-2-[[(1S)-1-cyano-3-methylbutyl]carbamoyl]cyclohexyl]-1-(2-piperidin-4-ylethyl)indole-2-carboxamide;2-piperidin-4-ylethanol is CC(C)C[C@@H](C#N)NC(=O)[C@@H]1CCCC[C@@H]1NC(=O)c1cc2ccccc2n1CCC1CCN(C)CC1.CC(C)C[C@@H](C#N)NC(=O)[C@@H]1CCCC[C@@H]1NC(=O)c1cc2ccccc2n1CCC1CCNCC1.O=C(OCc1ccccc1)N1CCC(CCBr)CC1.OCCC1CCNCC1.
What is the InChIKey of benzyl 4-(2-bromoethyl)piperidine-1-carboxylate;N-[(1S,2R)-2-[[(1S)-1-cyano-3-methylbutyl]carbamoyl]cyclohexyl]-1-[2-(1-methylpiperidin-4-yl)ethyl]indole-2-carboxamide;N-[(1S,2R)-2-[[(1S)-1-cyano-3-methylbutyl]carbamoyl]cyclohexyl]-1-(2-piperidin-4-ylethyl)indole-2-carboxamide;2-piperidin-4-ylethanol?
The InChIKey is RHNLCZIPHVYUMO-LIAXMNCGSA-N. The full InChI is InChI=1S/C30H43N5O2.C29H41N5O2.C15H20BrNO2.C7H15NO/c1-21(2)18-24(20-31)32-29(36)25-9-5-6-10-26(25)33-30(37)28-19-23-8-4-7-11-27(23)35(28)17-14-22-12-15-34(3)16-13-22;1-20(2)17-23(19-30)32-28(35)24-8-4-5-9-25(24)33-29(36)27-18-22-7-3-6-10-26(22)34(27)16-13-21-11-14-31-15-12-21;16-9-6-13-7-10-17(11-8-13)15(18)19-12-14-4-2-1-3-5-14;9-6-3-7-1-4-8-5-2-7/h4,7-8,11,19,21-22,24-26H,5-6,9-10,12-18H2,1-3H3,(H,32,36)(H,33,37);3,6-7,10,18,20-21,23-25,31H,4-5,8-9,11-17H2,1-2H3,(H,32,35)(H,33,36);1-5,13H,6-12H2;7-9H,1-6H2/t24-,25+,26-;23-,24+,25-;;/m00../s1.
What are the key properties of benzyl 4-(2-bromoethyl)piperidine-1-carboxylate;N-[(1S,2R)-2-[[(1S)-1-cyano-3-methylbutyl]carbamoyl]cyclohexyl]-1-[2-(1-methylpiperidin-4-yl)ethyl]indole-2-carboxamide;N-[(1S,2R)-2-[[(1S)-1-cyano-3-methylbutyl]carbamoyl]cyclohexyl]-1-(2-piperidin-4-ylethyl)indole-2-carboxamide;2-piperidin-4-ylethanol?
benzyl 4-(2-bromoethyl)piperidine-1-carboxylate;N-[(1S,2R)-2-[[(1S)-1-cyano-3-methylbutyl]carbamoyl]cyclohexyl]-1-[2-(1-methylpiperidin-4-yl)ethyl]indole-2-carboxamide;N-[(1S,2R)-2-[[(1S)-1-cyano-3-methylbutyl]carbamoyl]cyclohexyl]-1-(2-piperidin-4-ylethyl)indole-2-carboxamide;2-piperidin-4-ylethanol has a molecular weight of 1452.82 g/mol, XLogP of 13.28, 24 rotatable bonds, 7 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-(2-bromoethyl)piperidine-1-carboxylate;N-[(1S,2R)-2-[[(1S)-1-cyano-3-methylbutyl]carbamoyl]cyclohexyl]-1-[2-(1-methylpiperidin-4-yl)ethyl]indole-2-carboxamide;N-[(1S,2R)-2-[[(1S)-1-cyano-3-methylbutyl]carbamoyl]cyclohexyl]-1-(2-piperidin-4-ylethyl)indole-2-carboxamide;2-piperidin-4-ylethanol is sourced from PubChem (CID 160627763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).