methyl N-[2-[(R)-(3-chlorophenyl)-[(3R)-1-[[(1S,2R)-1-cyclohexyl-1-hydroxy-3-(methylamino)propan-2-yl]carbamoyl]piperidin-3-yl]methoxy]ethyl]carbamate

C27H43ClN4O5 — CID 59201574

IUPACmethyl N-[2-[(R)-(3-chlorophenyl)-[(3R)-1-[[(1S,2R)-1-cyclohexyl-1-hydroxy-3-(methylamino)propan-2-yl]carbamoyl]piperidin-3-yl]methoxy]ethyl]carbamate
SMILESCNC[C@@H](NC(=O)N1CCC[C@@H]([C@@H](OCCNC(=O)OC)c2cccc(Cl)c2)C1)[C@@H](O)C1CCCCC1
InChIInChI=1S/C27H43ClN4O5/c1-29-17-23(24(33)19-8-4-3-5-9-19)31-26(34)32-14-7-11-21(18-32)25(20-10-6-12-22(28)16-20)37-15-13-30-27(35)36-2/h6,10,12,16,19,21,23-25,29,33H,3-5,7-9,11,13-15,17-18H2,1-2H3,(H,30,35)(H,31,34)/t21-,23-,24+,25+/m1/s1
InChIKeyGOOZHZPTJHCQEV-VGCGRUFVSA-N
MW539.12 g/mol
LogP3.70
Rot. Bonds11

About methyl N-[2-[(R)-(3-chlorophenyl)-[(3R)-1-[[(1S,2R)-1-cyclohexyl-1-hydroxy-3-(methylamino)propan-2-yl]carbamoyl]piperidin-3-yl]methoxy]ethyl]carbamate

methyl N-[2-[(R)-(3-chlorophenyl)-[(3R)-1-[[(1S,2R)-1-cyclohexyl-1-hydroxy-3-(methylamino)propan-2-yl]carbamoyl]piperidin-3-yl]methoxy]ethyl]carbamate (PubChem CID 59201574) has the molecular formula C27H43ClN4O5 and a molecular weight of 539.12 g/mol. Its IUPAC name is methyl N-[2-[(R)-(3-chlorophenyl)-[(3R)-1-[[(1S,2R)-1-cyclohexyl-1-hydroxy-3-(methylamino)propan-2-yl]carbamoyl]piperidin-3-yl]methoxy]ethyl]carbamate.

Molecular Properties

Compound Namemethyl N-[2-[(R)-(3-chlorophenyl)-[(3R)-1-[[(1S,2R)-1-cyclohexyl-1-hydroxy-3-(methylamino)propan-2-yl]carbamoyl]piperidin-3-yl]methoxy]ethyl]carbamate
PubChem CID59201574
Molecular FormulaC27H43ClN4O5
Molecular Weight539.12 g/mol
Exact Mass538.29
IUPAC Namemethyl N-[2-[(R)-(3-chlorophenyl)-[(3R)-1-[[(1S,2R)-1-cyclohexyl-1-hydroxy-3-(methylamino)propan-2-yl]carbamoyl]piperidin-3-yl]methoxy]ethyl]carbamate
SMILESCNC[C@@H](NC(=O)N1CCC[C@@H]([C@@H](OCCNC(=O)OC)c2cccc(Cl)c2)C1)[C@@H](O)C1CCCCC1
InChIInChI=1S/C27H43ClN4O5/c1-29-17-23(24(33)19-8-4-3-5-9-19)31-26(34)32-14-7-11-21(18-32)25(20-10-6-12-22(28)16-20)37-15-13-30-27(35)36-2/h6,10,12,16,19,21,23-25,29,33H,3-5,7-9,11,13-15,17-18H2,1-2H3,(H,30,35)(H,31,34)/t21-,23-,24+,25+/m1/s1
InChIKeyGOOZHZPTJHCQEV-VGCGRUFVSA-N
XLogP3.70
TPSA112.16 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.12
LogP ≤ 53.70
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl N-[2-[(R)-(3-chlorophenyl)-[(3R)-1-[[(1S,2R)-1-cyclohexyl-1-hydroxy-3-(methylamino)propan-2-yl]carbamoyl]piperidin-3-yl]methoxy]ethyl]carbamate with MolForge

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Related Compounds

Vtp-27999
CID 16126898
(3r)-3-[(1s)-1-(3-Chlorophenyl)-1-Hydroxy-5-Methoxypentyl]-N-{(1s)-2-Cyclohexyl-1-[(Methylamino)methyl]ethyl}piperidine-1-Carboxamide
CID 42615261
Methyl (2-{(R)-(3-Chlorophenyl)[(3r)-1-({(2s)-1-(Methylamino)-3-[(3r)-Tetrahydro-2h-Pyran-3-Yl]propan-2-Yl}carbamoyl)piperidin-3-Yl]methoxy}ethyl)carbamate
CID 53497561
Piperidine-1-carboxamide, 7c
CID 44143376
Piperidine-1-carboxamide, 7f
CID 44143379
Piperidine-1-carboxamide, 7g
CID 44143380
Piperidine-1-carboxamide, 7i
CID 44143382
Piperidine-1-carboxamide, 7k
CID 44143384
Piperidine-1-carboxamide, 21c
CID 44143387
Piperidine-1-carboxamide, 21q
CID 44143400
(3r)-3-[(1s)-4-(Acetylamino)-1-(3-Chlorophenyl)-1-Hydroxybutyl]-N-{(1s)-2-Cyclohexyl-1-[(Methylamino)methyl]ethyl}piperidine-1-Carboxamide
CID 44543660
3-[1-(3-chlorophenyl)-1-hydroxy-5-methoxypentyl]-N-[1-cyclohexyl-3-(methylamino)propan-2-yl]piperidine-1-carboxamide
CID 11641967

Frequently Asked Questions

What is the IUPAC name of methyl N-[2-[(R)-(3-chlorophenyl)-[(3R)-1-[[(1S,2R)-1-cyclohexyl-1-hydroxy-3-(methylamino)propan-2-yl]carbamoyl]piperidin-3-yl]methoxy]ethyl]carbamate?
The IUPAC name of methyl N-[2-[(R)-(3-chlorophenyl)-[(3R)-1-[[(1S,2R)-1-cyclohexyl-1-hydroxy-3-(methylamino)propan-2-yl]carbamoyl]piperidin-3-yl]methoxy]ethyl]carbamate (CID 59201574) is methyl N-[2-[(R)-(3-chlorophenyl)-[(3R)-1-[[(1S,2R)-1-cyclohexyl-1-hydroxy-3-(methylamino)propan-2-yl]carbamoyl]piperidin-3-yl]methoxy]ethyl]carbamate.
What is the SMILES notation for methyl N-[2-[(R)-(3-chlorophenyl)-[(3R)-1-[[(1S,2R)-1-cyclohexyl-1-hydroxy-3-(methylamino)propan-2-yl]carbamoyl]piperidin-3-yl]methoxy]ethyl]carbamate?
The canonical SMILES for methyl N-[2-[(R)-(3-chlorophenyl)-[(3R)-1-[[(1S,2R)-1-cyclohexyl-1-hydroxy-3-(methylamino)propan-2-yl]carbamoyl]piperidin-3-yl]methoxy]ethyl]carbamate is CNC[C@@H](NC(=O)N1CCC[C@@H]([C@@H](OCCNC(=O)OC)c2cccc(Cl)c2)C1)[C@@H](O)C1CCCCC1.
What is the InChIKey of methyl N-[2-[(R)-(3-chlorophenyl)-[(3R)-1-[[(1S,2R)-1-cyclohexyl-1-hydroxy-3-(methylamino)propan-2-yl]carbamoyl]piperidin-3-yl]methoxy]ethyl]carbamate?
The InChIKey is GOOZHZPTJHCQEV-VGCGRUFVSA-N. The full InChI is InChI=1S/C27H43ClN4O5/c1-29-17-23(24(33)19-8-4-3-5-9-19)31-26(34)32-14-7-11-21(18-32)25(20-10-6-12-22(28)16-20)37-15-13-30-27(35)36-2/h6,10,12,16,19,21,23-25,29,33H,3-5,7-9,11,13-15,17-18H2,1-2H3,(H,30,35)(H,31,34)/t21-,23-,24+,25+/m1/s1.
What are the key properties of methyl N-[2-[(R)-(3-chlorophenyl)-[(3R)-1-[[(1S,2R)-1-cyclohexyl-1-hydroxy-3-(methylamino)propan-2-yl]carbamoyl]piperidin-3-yl]methoxy]ethyl]carbamate?
methyl N-[2-[(R)-(3-chlorophenyl)-[(3R)-1-[[(1S,2R)-1-cyclohexyl-1-hydroxy-3-(methylamino)propan-2-yl]carbamoyl]piperidin-3-yl]methoxy]ethyl]carbamate has a molecular weight of 539.12 g/mol, XLogP of 3.70, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[2-[(R)-(3-chlorophenyl)-[(3R)-1-[[(1S,2R)-1-cyclohexyl-1-hydroxy-3-(methylamino)propan-2-yl]carbamoyl]piperidin-3-yl]methoxy]ethyl]carbamate is sourced from PubChem (CID 59201574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).