(2S)-2-[(3R)-3-(cyclohexylmethyl)-4-(3,3-diphenylpropyl)piperazin-1-yl]-3-(methylamino)propan-1-ol

C30H45N3O — CID 127030919

IUPAC(2S)-2-[(3R)-3-(cyclohexylmethyl)-4-(3,3-diphenylpropyl)piperazin-1-yl]-3-(methylamino)propan-1-ol
SMILESCNCC(CO)N1CCN(CCC(c2ccccc2)c2ccccc2)[C@H](CC2CCCCC2)C1
InChIInChI=1S/C30H45N3O/c1-31-22-29(24-34)33-20-19-32(28(23-33)21-25-11-5-2-6-12-25)18-17-30(26-13-7-3-8-14-26)27-15-9-4-10-16-27/h3-4,7-10,13-16,25,28-31,34H,2,5-6,11-12,17-24H2,1H3/t28-,29?/m1/s1
InChIKeyZLNBYZIERJDZNC-FICMROCWSA-N
MW463.71 g/mol
LogP4.75
Rot. Bonds11

About (2S)-2-[(3R)-3-(cyclohexylmethyl)-4-(3,3-diphenylpropyl)piperazin-1-yl]-3-(methylamino)propan-1-ol

(2S)-2-[(3R)-3-(cyclohexylmethyl)-4-(3,3-diphenylpropyl)piperazin-1-yl]-3-(methylamino)propan-1-ol (PubChem CID 127030919) has the molecular formula C30H45N3O and a molecular weight of 463.71 g/mol. Its IUPAC name is (2S)-2-[(3R)-3-(cyclohexylmethyl)-4-(3,3-diphenylpropyl)piperazin-1-yl]-3-(methylamino)propan-1-ol.

Molecular Properties

Compound Name(2S)-2-[(3R)-3-(cyclohexylmethyl)-4-(3,3-diphenylpropyl)piperazin-1-yl]-3-(methylamino)propan-1-ol
PubChem CID127030919
Molecular FormulaC30H45N3O
Molecular Weight463.71 g/mol
Exact Mass463.36
IUPAC Name(2S)-2-[(3R)-3-(cyclohexylmethyl)-4-(3,3-diphenylpropyl)piperazin-1-yl]-3-(methylamino)propan-1-ol
SMILESCNCC(CO)N1CCN(CCC(c2ccccc2)c2ccccc2)[C@H](CC2CCCCC2)C1
InChIInChI=1S/C30H45N3O/c1-31-22-29(24-34)33-20-19-32(28(23-33)21-25-11-5-2-6-12-25)18-17-30(26-13-7-3-8-14-26)27-15-9-4-10-16-27/h3-4,7-10,13-16,25,28-31,34H,2,5-6,11-12,17-24H2,1H3/t28-,29?/m1/s1
InChIKeyZLNBYZIERJDZNC-FICMROCWSA-N
XLogP4.75
TPSA38.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.71
LogP ≤ 54.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(3R)-3-(cyclohexylmethyl)-4-(3,3-diphenylpropyl)piperazin-1-yl]-3-(methylamino)propan-1-ol?
The IUPAC name of (2S)-2-[(3R)-3-(cyclohexylmethyl)-4-(3,3-diphenylpropyl)piperazin-1-yl]-3-(methylamino)propan-1-ol (CID 127030919) is (2S)-2-[(3R)-3-(cyclohexylmethyl)-4-(3,3-diphenylpropyl)piperazin-1-yl]-3-(methylamino)propan-1-ol.
What is the SMILES notation for (2S)-2-[(3R)-3-(cyclohexylmethyl)-4-(3,3-diphenylpropyl)piperazin-1-yl]-3-(methylamino)propan-1-ol?
The canonical SMILES for (2S)-2-[(3R)-3-(cyclohexylmethyl)-4-(3,3-diphenylpropyl)piperazin-1-yl]-3-(methylamino)propan-1-ol is CNCC(CO)N1CCN(CCC(c2ccccc2)c2ccccc2)[C@H](CC2CCCCC2)C1.
What is the InChIKey of (2S)-2-[(3R)-3-(cyclohexylmethyl)-4-(3,3-diphenylpropyl)piperazin-1-yl]-3-(methylamino)propan-1-ol?
The InChIKey is ZLNBYZIERJDZNC-FICMROCWSA-N. The full InChI is InChI=1S/C30H45N3O/c1-31-22-29(24-34)33-20-19-32(28(23-33)21-25-11-5-2-6-12-25)18-17-30(26-13-7-3-8-14-26)27-15-9-4-10-16-27/h3-4,7-10,13-16,25,28-31,34H,2,5-6,11-12,17-24H2,1H3/t28-,29?/m1/s1.
What are the key properties of (2S)-2-[(3R)-3-(cyclohexylmethyl)-4-(3,3-diphenylpropyl)piperazin-1-yl]-3-(methylamino)propan-1-ol?
(2S)-2-[(3R)-3-(cyclohexylmethyl)-4-(3,3-diphenylpropyl)piperazin-1-yl]-3-(methylamino)propan-1-ol has a molecular weight of 463.71 g/mol, XLogP of 4.75, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(3R)-3-(cyclohexylmethyl)-4-(3,3-diphenylpropyl)piperazin-1-yl]-3-(methylamino)propan-1-ol is sourced from PubChem (CID 127030919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).