2-[(R)-(3-chlorophenyl)-[(3R)-1-[[(2S)-1-cyclohexyl-3-(dimethylamino)propan-2-yl]carbamoyl]piperidin-3-yl]methoxy]ethyl hexa-1,3,5-triynyl carbonate

C33H42ClN3O5 — CID 59201538

IUPAC2-[(R)-(3-chlorophenyl)-[(3R)-1-[[(2S)-1-cyclohexyl-3-(dimethylamino)propan-2-yl]carbamoyl]piperidin-3-yl]methoxy]ethyl hexa-1,3,5-triynyl carbonate
SMILESC#CC#CC#COC(=O)OCCO[C@@H](c1cccc(Cl)c1)[C@@H]1CCCN(C(=O)N[C@@H](CC2CCCCC2)CN(C)C)C1
InChIInChI=1S/C33H42ClN3O5/c1-4-5-6-10-19-41-33(39)42-21-20-40-31(27-15-11-17-29(34)23-27)28-16-12-18-37(24-28)32(38)35-30(25-36(2)3)22-26-13-8-7-9-14-26/h1,11,15,17,23,26,28,30-31H,7-9,12-14,16,18,20-22,24-25H2,2-3H3,(H,35,38)/t28-,30+,31+/m1/s1
InChIKeyXHOWLLTUSWNPLA-LMERMFHRSA-N
MW596.17 g/mol
LogP5.47
Rot. Bonds11

About 2-[(R)-(3-chlorophenyl)-[(3R)-1-[[(2S)-1-cyclohexyl-3-(dimethylamino)propan-2-yl]carbamoyl]piperidin-3-yl]methoxy]ethyl hexa-1,3,5-triynyl carbonate

2-[(R)-(3-chlorophenyl)-[(3R)-1-[[(2S)-1-cyclohexyl-3-(dimethylamino)propan-2-yl]carbamoyl]piperidin-3-yl]methoxy]ethyl hexa-1,3,5-triynyl carbonate (PubChem CID 59201538) has the molecular formula C33H42ClN3O5 and a molecular weight of 596.17 g/mol. Its IUPAC name is 2-[(R)-(3-chlorophenyl)-[(3R)-1-[[(2S)-1-cyclohexyl-3-(dimethylamino)propan-2-yl]carbamoyl]piperidin-3-yl]methoxy]ethyl hexa-1,3,5-triynyl carbonate.

Molecular Properties

Compound Name2-[(R)-(3-chlorophenyl)-[(3R)-1-[[(2S)-1-cyclohexyl-3-(dimethylamino)propan-2-yl]carbamoyl]piperidin-3-yl]methoxy]ethyl hexa-1,3,5-triynyl carbonate
PubChem CID59201538
Molecular FormulaC33H42ClN3O5
Molecular Weight596.17 g/mol
Exact Mass595.28
IUPAC Name2-[(R)-(3-chlorophenyl)-[(3R)-1-[[(2S)-1-cyclohexyl-3-(dimethylamino)propan-2-yl]carbamoyl]piperidin-3-yl]methoxy]ethyl hexa-1,3,5-triynyl carbonate
SMILESC#CC#CC#COC(=O)OCCO[C@@H](c1cccc(Cl)c1)[C@@H]1CCCN(C(=O)N[C@@H](CC2CCCCC2)CN(C)C)C1
InChIInChI=1S/C33H42ClN3O5/c1-4-5-6-10-19-41-33(39)42-21-20-40-31(27-15-11-17-29(34)23-27)28-16-12-18-37(24-28)32(38)35-30(25-36(2)3)22-26-13-8-7-9-14-26/h1,11,15,17,23,26,28,30-31H,7-9,12-14,16,18,20-22,24-25H2,2-3H3,(H,35,38)/t28-,30+,31+/m1/s1
InChIKeyXHOWLLTUSWNPLA-LMERMFHRSA-N
XLogP5.47
TPSA80.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.17
LogP ≤ 55.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[(R)-(3-chlorophenyl)-[(3R)-1-[[(2S)-1-cyclohexyl-3-(dimethylamino)propan-2-yl]carbamoyl]piperidin-3-yl]methoxy]ethyl hexa-1,3,5-triynyl carbonate with MolForge

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Related Compounds

2-[(3-chlorophenyl)-[1-[[1-cyclohexyl-3-(methylamino)propan-2-yl]carbamoyl]piperidin-3-yl]methoxy]ethyl carbamate
CID 68712445
[(2S)-2-[[(3R)-3-[(3-chlorophenyl)-[2-(ethylamino)-2-oxoethoxy]methyl]piperidine-1-carbonyl]amino]-3-cyclohexylpropyl]-methylcarbamic acid
CID 68715808
2-[(3-chlorophenyl)-[(3R)-1-[[(2S)-1-cyclohexyl-3-(methylamino)propan-2-yl]carbamoyl]piperidin-3-yl]methoxy]ethyl N-ethylcarbamate
CID 68711863
2-[(R)-(3-chlorophenyl)-[(3R)-1-[[(2S)-1-cyclohexyl-3-(methylamino)propan-2-yl]carbamoyl]piperidin-3-yl]methoxy]ethyl-methylcarbamic acid
CID 69266367
(3R)-3-[(R)-(3-chlorophenyl)-(3-ethoxypropoxy)methyl]-N-[1-cyclohexyl-3-(methylamino)propan-2-yl]piperidine-1-carboxamide
CID 67189405
2-[(3-chlorophenyl)-[(3R)-1-[[(2S)-1-cyclohexyl-3-(methylamino)propan-2-yl]carbamoyl]piperidin-3-yl]methoxy]ethylcarbamic acid
CID 68710025
methyl N-[2-[(R)-(3-chlorophenyl)-[(3R)-1-[[(2S)-1-cycloheptyl-3-(methylamino)propan-2-yl]carbamoyl]piperidin-3-yl]methoxy]ethyl]carbamate
CID 59201444
3-[(3-chlorophenyl)-[2-oxo-2-(propan-2-ylamino)ethoxy]methyl]-N-[1-cyclohexyl-3-(methylamino)propan-2-yl]piperidine-1-carboxamide
CID 68713678
3-[(3-chlorophenyl)-[2-oxo-2-(propylamino)ethoxy]methyl]-N-[1-cyclohexyl-3-(methylamino)propan-2-yl]piperidine-1-carboxamide
CID 68716016
(3R)-3-[(R)-(3-chlorophenyl)-[3-oxo-3-(propylamino)propoxy]methyl]-N-[(2S)-1-cyclohexyl-3-(methylamino)propan-2-yl]piperidine-1-carboxamide
CID 59201547
(3R)-3-[(R)-(3-chlorophenyl)-[2-(2-methoxyethylamino)-2-oxoethoxy]methyl]-N-[(2S)-1-cyclohexyl-3-(methylamino)propan-2-yl]piperidine-1-carboxamide
CID 59201678
2-[(R)-[(3R)-1-[[(2S,3R)-3-amino-1-cyclohexylbutan-2-yl]carbamoyl]piperidin-3-yl]-(3-chlorophenyl)methoxy]ethylcarbamic acid
CID 68717033

Frequently Asked Questions

What is the IUPAC name of 2-[(R)-(3-chlorophenyl)-[(3R)-1-[[(2S)-1-cyclohexyl-3-(dimethylamino)propan-2-yl]carbamoyl]piperidin-3-yl]methoxy]ethyl hexa-1,3,5-triynyl carbonate?
The IUPAC name of 2-[(R)-(3-chlorophenyl)-[(3R)-1-[[(2S)-1-cyclohexyl-3-(dimethylamino)propan-2-yl]carbamoyl]piperidin-3-yl]methoxy]ethyl hexa-1,3,5-triynyl carbonate (CID 59201538) is 2-[(R)-(3-chlorophenyl)-[(3R)-1-[[(2S)-1-cyclohexyl-3-(dimethylamino)propan-2-yl]carbamoyl]piperidin-3-yl]methoxy]ethyl hexa-1,3,5-triynyl carbonate.
What is the SMILES notation for 2-[(R)-(3-chlorophenyl)-[(3R)-1-[[(2S)-1-cyclohexyl-3-(dimethylamino)propan-2-yl]carbamoyl]piperidin-3-yl]methoxy]ethyl hexa-1,3,5-triynyl carbonate?
The canonical SMILES for 2-[(R)-(3-chlorophenyl)-[(3R)-1-[[(2S)-1-cyclohexyl-3-(dimethylamino)propan-2-yl]carbamoyl]piperidin-3-yl]methoxy]ethyl hexa-1,3,5-triynyl carbonate is C#CC#CC#COC(=O)OCCO[C@@H](c1cccc(Cl)c1)[C@@H]1CCCN(C(=O)N[C@@H](CC2CCCCC2)CN(C)C)C1.
What is the InChIKey of 2-[(R)-(3-chlorophenyl)-[(3R)-1-[[(2S)-1-cyclohexyl-3-(dimethylamino)propan-2-yl]carbamoyl]piperidin-3-yl]methoxy]ethyl hexa-1,3,5-triynyl carbonate?
The InChIKey is XHOWLLTUSWNPLA-LMERMFHRSA-N. The full InChI is InChI=1S/C33H42ClN3O5/c1-4-5-6-10-19-41-33(39)42-21-20-40-31(27-15-11-17-29(34)23-27)28-16-12-18-37(24-28)32(38)35-30(25-36(2)3)22-26-13-8-7-9-14-26/h1,11,15,17,23,26,28,30-31H,7-9,12-14,16,18,20-22,24-25H2,2-3H3,(H,35,38)/t28-,30+,31+/m1/s1.
What are the key properties of 2-[(R)-(3-chlorophenyl)-[(3R)-1-[[(2S)-1-cyclohexyl-3-(dimethylamino)propan-2-yl]carbamoyl]piperidin-3-yl]methoxy]ethyl hexa-1,3,5-triynyl carbonate?
2-[(R)-(3-chlorophenyl)-[(3R)-1-[[(2S)-1-cyclohexyl-3-(dimethylamino)propan-2-yl]carbamoyl]piperidin-3-yl]methoxy]ethyl hexa-1,3,5-triynyl carbonate has a molecular weight of 596.17 g/mol, XLogP of 5.47, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(R)-(3-chlorophenyl)-[(3R)-1-[[(2S)-1-cyclohexyl-3-(dimethylamino)propan-2-yl]carbamoyl]piperidin-3-yl]methoxy]ethyl hexa-1,3,5-triynyl carbonate is sourced from PubChem (CID 59201538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).