(3R)-3-(cyclohexylmethyl)-1-[(3S)-3-[(1R)-5-methoxy-1-thiophen-2-ylpentyl]piperidin-1-yl]-4-(methylamino)butan-1-one

C27H46N2O2S — CID 58246717

IUPAC(3R)-3-(cyclohexylmethyl)-1-[(3S)-3-[(1R)-5-methoxy-1-thiophen-2-ylpentyl]piperidin-1-yl]-4-(methylamino)butan-1-one
SMILESCNC[C@@H](CC(=O)N1CCC[C@@H]([C@@H](CCCCOC)c2cccs2)C1)CC1CCCCC1
InChIInChI=1S/C27H46N2O2S/c1-28-20-23(18-22-10-4-3-5-11-22)19-27(30)29-15-8-12-24(21-29)25(13-6-7-16-31-2)26-14-9-17-32-26/h9,14,17,22-25,28H,3-8,10-13,15-16,18-21H2,1-2H3/t23-,24-,25-/m1/s1
InChIKeyIMJCWZUZMIAWMW-UBFVSLLYSA-N
MW462.74 g/mol
LogP6.08
Rot. Bonds13

About (3R)-3-(cyclohexylmethyl)-1-[(3S)-3-[(1R)-5-methoxy-1-thiophen-2-ylpentyl]piperidin-1-yl]-4-(methylamino)butan-1-one

(3R)-3-(cyclohexylmethyl)-1-[(3S)-3-[(1R)-5-methoxy-1-thiophen-2-ylpentyl]piperidin-1-yl]-4-(methylamino)butan-1-one (PubChem CID 58246717) has the molecular formula C27H46N2O2S and a molecular weight of 462.74 g/mol. Its IUPAC name is (3R)-3-(cyclohexylmethyl)-1-[(3S)-3-[(1R)-5-methoxy-1-thiophen-2-ylpentyl]piperidin-1-yl]-4-(methylamino)butan-1-one.

Molecular Properties

Compound Name(3R)-3-(cyclohexylmethyl)-1-[(3S)-3-[(1R)-5-methoxy-1-thiophen-2-ylpentyl]piperidin-1-yl]-4-(methylamino)butan-1-one
PubChem CID58246717
Molecular FormulaC27H46N2O2S
Molecular Weight462.74 g/mol
Exact Mass462.33
IUPAC Name(3R)-3-(cyclohexylmethyl)-1-[(3S)-3-[(1R)-5-methoxy-1-thiophen-2-ylpentyl]piperidin-1-yl]-4-(methylamino)butan-1-one
SMILESCNC[C@@H](CC(=O)N1CCC[C@@H]([C@@H](CCCCOC)c2cccs2)C1)CC1CCCCC1
InChIInChI=1S/C27H46N2O2S/c1-28-20-23(18-22-10-4-3-5-11-22)19-27(30)29-15-8-12-24(21-29)25(13-6-7-16-31-2)26-14-9-17-32-26/h9,14,17,22-25,28H,3-8,10-13,15-16,18-21H2,1-2H3/t23-,24-,25-/m1/s1
InChIKeyIMJCWZUZMIAWMW-UBFVSLLYSA-N
XLogP6.08
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.74
LogP ≤ 56.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-(cyclohexylmethyl)-1-[(3S)-3-[(1R)-5-methoxy-1-thiophen-2-ylpentyl]piperidin-1-yl]-4-(methylamino)butan-1-one?
The IUPAC name of (3R)-3-(cyclohexylmethyl)-1-[(3S)-3-[(1R)-5-methoxy-1-thiophen-2-ylpentyl]piperidin-1-yl]-4-(methylamino)butan-1-one (CID 58246717) is (3R)-3-(cyclohexylmethyl)-1-[(3S)-3-[(1R)-5-methoxy-1-thiophen-2-ylpentyl]piperidin-1-yl]-4-(methylamino)butan-1-one.
What is the SMILES notation for (3R)-3-(cyclohexylmethyl)-1-[(3S)-3-[(1R)-5-methoxy-1-thiophen-2-ylpentyl]piperidin-1-yl]-4-(methylamino)butan-1-one?
The canonical SMILES for (3R)-3-(cyclohexylmethyl)-1-[(3S)-3-[(1R)-5-methoxy-1-thiophen-2-ylpentyl]piperidin-1-yl]-4-(methylamino)butan-1-one is CNC[C@@H](CC(=O)N1CCC[C@@H]([C@@H](CCCCOC)c2cccs2)C1)CC1CCCCC1.
What is the InChIKey of (3R)-3-(cyclohexylmethyl)-1-[(3S)-3-[(1R)-5-methoxy-1-thiophen-2-ylpentyl]piperidin-1-yl]-4-(methylamino)butan-1-one?
The InChIKey is IMJCWZUZMIAWMW-UBFVSLLYSA-N. The full InChI is InChI=1S/C27H46N2O2S/c1-28-20-23(18-22-10-4-3-5-11-22)19-27(30)29-15-8-12-24(21-29)25(13-6-7-16-31-2)26-14-9-17-32-26/h9,14,17,22-25,28H,3-8,10-13,15-16,18-21H2,1-2H3/t23-,24-,25-/m1/s1.
What are the key properties of (3R)-3-(cyclohexylmethyl)-1-[(3S)-3-[(1R)-5-methoxy-1-thiophen-2-ylpentyl]piperidin-1-yl]-4-(methylamino)butan-1-one?
(3R)-3-(cyclohexylmethyl)-1-[(3S)-3-[(1R)-5-methoxy-1-thiophen-2-ylpentyl]piperidin-1-yl]-4-(methylamino)butan-1-one has a molecular weight of 462.74 g/mol, XLogP of 6.08, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-(cyclohexylmethyl)-1-[(3S)-3-[(1R)-5-methoxy-1-thiophen-2-ylpentyl]piperidin-1-yl]-4-(methylamino)butan-1-one is sourced from PubChem (CID 58246717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).