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

C27H43ClN4O4 — CID 46191161

IUPACmethyl N-[2-[(R)-(3-chlorophenyl)-[(3R)-1-[[(2S)-1-cyclohexyl-3-(methylamino)propan-2-yl]carbamoyl]piperidin-3-yl]methoxy]ethyl]carbamate
SMILESCNC[C@H](CC1CCCCC1)NC(=O)N1CCC[C@@H]([C@@H](OCCNC(=O)OC)c2cccc(Cl)c2)C1
InChIInChI=1S/C27H43ClN4O4/c1-29-18-24(16-20-8-4-3-5-9-20)31-26(33)32-14-7-11-22(19-32)25(21-10-6-12-23(28)17-21)36-15-13-30-27(34)35-2/h6,10,12,17,20,22,24-25,29H,3-5,7-9,11,13-16,18-19H2,1-2H3,(H,30,34)(H,31,33)/t22-,24+,25+/m1/s1
InChIKeyJQRFWBUMHAMLAJ-VJTSUQJLSA-N
MW523.12 g/mol
LogP4.73
Rot. Bonds11

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

methyl N-[2-[(R)-(3-chlorophenyl)-[(3R)-1-[[(2S)-1-cyclohexyl-3-(methylamino)propan-2-yl]carbamoyl]piperidin-3-yl]methoxy]ethyl]carbamate (PubChem CID 46191161) has the molecular formula C27H43ClN4O4 and a molecular weight of 523.12 g/mol. Its IUPAC name is methyl N-[2-[(R)-(3-chlorophenyl)-[(3R)-1-[[(2S)-1-cyclohexyl-3-(methylamino)propan-2-yl]carbamoyl]piperidin-3-yl]methoxy]ethyl]carbamate.

Molecular Properties

Compound Namemethyl N-[2-[(R)-(3-chlorophenyl)-[(3R)-1-[[(2S)-1-cyclohexyl-3-(methylamino)propan-2-yl]carbamoyl]piperidin-3-yl]methoxy]ethyl]carbamate
PubChem CID46191161
Molecular FormulaC27H43ClN4O4
Molecular Weight523.12 g/mol
Exact Mass522.30
IUPAC Namemethyl N-[2-[(R)-(3-chlorophenyl)-[(3R)-1-[[(2S)-1-cyclohexyl-3-(methylamino)propan-2-yl]carbamoyl]piperidin-3-yl]methoxy]ethyl]carbamate
SMILESCNC[C@H](CC1CCCCC1)NC(=O)N1CCC[C@@H]([C@@H](OCCNC(=O)OC)c2cccc(Cl)c2)C1
InChIInChI=1S/C27H43ClN4O4/c1-29-18-24(16-20-8-4-3-5-9-20)31-26(33)32-14-7-11-22(19-32)25(21-10-6-12-23(28)17-21)36-15-13-30-27(34)35-2/h6,10,12,17,20,22,24-25,29H,3-5,7-9,11,13-16,18-19H2,1-2H3,(H,30,34)(H,31,33)/t22-,24+,25+/m1/s1
InChIKeyJQRFWBUMHAMLAJ-VJTSUQJLSA-N
XLogP4.73
TPSA91.93 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.12
LogP ≤ 54.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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

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Related Compounds

Vtp-27999
CID 16126898
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, 7a
CID 44143374
Piperidine-1-carboxamide, 7b
CID 44143375
Piperidine-1-carboxamide, 7c
CID 44143376
Piperidine-1-carboxamide, 7f
CID 44143379
Piperidine-1-carboxamide, 7g
CID 44143380
Piperidine-1-carboxamide, 7h
CID 44143381
Piperidine-1-carboxamide, 7i
CID 44143382
Piperidine-1-carboxamide, 7k
CID 44143384
methyl 2-((R)-((R)-1-((S)-1-amino-3-cyclohexylpropan-2-ylcarbamoyl)piperidin-3-yl)(3-chlorophenyl)methoxy)ethylcarbamate
CID 16717887
methyl 2-((R)-(3-chloro-2-fluorophenyl)((R)-1-((S)-1-cyclohexyl-3-(methylamino)propan-2-ylcarbamoyl)piperidin-3-yl)methoxy)ethylcarbamate
CID 16717938

Frequently Asked Questions

What is the IUPAC name of methyl N-[2-[(R)-(3-chlorophenyl)-[(3R)-1-[[(2S)-1-cyclohexyl-3-(methylamino)propan-2-yl]carbamoyl]piperidin-3-yl]methoxy]ethyl]carbamate?
The IUPAC name of methyl N-[2-[(R)-(3-chlorophenyl)-[(3R)-1-[[(2S)-1-cyclohexyl-3-(methylamino)propan-2-yl]carbamoyl]piperidin-3-yl]methoxy]ethyl]carbamate (CID 46191161) is methyl N-[2-[(R)-(3-chlorophenyl)-[(3R)-1-[[(2S)-1-cyclohexyl-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-[[(2S)-1-cyclohexyl-3-(methylamino)propan-2-yl]carbamoyl]piperidin-3-yl]methoxy]ethyl]carbamate?
The canonical SMILES for methyl N-[2-[(R)-(3-chlorophenyl)-[(3R)-1-[[(2S)-1-cyclohexyl-3-(methylamino)propan-2-yl]carbamoyl]piperidin-3-yl]methoxy]ethyl]carbamate is CNC[C@H](CC1CCCCC1)NC(=O)N1CCC[C@@H]([C@@H](OCCNC(=O)OC)c2cccc(Cl)c2)C1.
What is the InChIKey of methyl N-[2-[(R)-(3-chlorophenyl)-[(3R)-1-[[(2S)-1-cyclohexyl-3-(methylamino)propan-2-yl]carbamoyl]piperidin-3-yl]methoxy]ethyl]carbamate?
The InChIKey is JQRFWBUMHAMLAJ-VJTSUQJLSA-N. The full InChI is InChI=1S/C27H43ClN4O4/c1-29-18-24(16-20-8-4-3-5-9-20)31-26(33)32-14-7-11-22(19-32)25(21-10-6-12-23(28)17-21)36-15-13-30-27(34)35-2/h6,10,12,17,20,22,24-25,29H,3-5,7-9,11,13-16,18-19H2,1-2H3,(H,30,34)(H,31,33)/t22-,24+,25+/m1/s1.
What are the key properties of methyl N-[2-[(R)-(3-chlorophenyl)-[(3R)-1-[[(2S)-1-cyclohexyl-3-(methylamino)propan-2-yl]carbamoyl]piperidin-3-yl]methoxy]ethyl]carbamate?
methyl N-[2-[(R)-(3-chlorophenyl)-[(3R)-1-[[(2S)-1-cyclohexyl-3-(methylamino)propan-2-yl]carbamoyl]piperidin-3-yl]methoxy]ethyl]carbamate has a molecular weight of 523.12 g/mol, XLogP of 4.73, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[2-[(R)-(3-chlorophenyl)-[(3R)-1-[[(2S)-1-cyclohexyl-3-(methylamino)propan-2-yl]carbamoyl]piperidin-3-yl]methoxy]ethyl]carbamate is sourced from PubChem (CID 46191161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).