(2S)-1-(9H-carbazol-4-yloxy)-3-[(1-hexylpiperidin-4-yl)methylamino]propan-2-ol

C27H39N3O2 — CID 10160281

IUPAC(2S)-1-(9H-carbazol-4-yloxy)-3-[(1-hexylpiperidin-4-yl)methylamino]propan-2-ol
SMILESCCCCCCN1CCC(CNC[C@H](O)COc2cccc3[nH]c4ccccc4c23)CC1
InChIInChI=1S/C27H39N3O2/c1-2-3-4-7-15-30-16-13-21(14-17-30)18-28-19-22(31)20-32-26-12-8-11-25-27(26)23-9-5-6-10-24(23)29-25/h5-6,8-12,21-22,28-29,31H,2-4,7,13-20H2,1H3/t22-/m0/s1
InChIKeyDZVZIRACKZBQCA-QFIPXVFZSA-N
MW437.63 g/mol
LogP4.94
Rot. Bonds12

About (2S)-1-(9H-carbazol-4-yloxy)-3-[(1-hexylpiperidin-4-yl)methylamino]propan-2-ol

(2S)-1-(9H-carbazol-4-yloxy)-3-[(1-hexylpiperidin-4-yl)methylamino]propan-2-ol (PubChem CID 10160281) has the molecular formula C27H39N3O2 and a molecular weight of 437.63 g/mol. Its IUPAC name is (2S)-1-(9H-carbazol-4-yloxy)-3-[(1-hexylpiperidin-4-yl)methylamino]propan-2-ol.

Molecular Properties

Compound Name(2S)-1-(9H-carbazol-4-yloxy)-3-[(1-hexylpiperidin-4-yl)methylamino]propan-2-ol
PubChem CID10160281
Molecular FormulaC27H39N3O2
Molecular Weight437.63 g/mol
Exact Mass437.30
IUPAC Name(2S)-1-(9H-carbazol-4-yloxy)-3-[(1-hexylpiperidin-4-yl)methylamino]propan-2-ol
SMILESCCCCCCN1CCC(CNC[C@H](O)COc2cccc3[nH]c4ccccc4c23)CC1
InChIInChI=1S/C27H39N3O2/c1-2-3-4-7-15-30-16-13-21(14-17-30)18-28-19-22(31)20-32-26-12-8-11-25-27(26)23-9-5-6-10-24(23)29-25/h5-6,8-12,21-22,28-29,31H,2-4,7,13-20H2,1H3/t22-/m0/s1
InChIKeyDZVZIRACKZBQCA-QFIPXVFZSA-N
XLogP4.94
TPSA60.52 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.63
LogP ≤ 54.94
H-Bond Donors ≤ 53
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 (2S)-1-(9H-carbazol-4-yloxy)-3-[(1-hexylpiperidin-4-yl)methylamino]propan-2-ol?
The IUPAC name of (2S)-1-(9H-carbazol-4-yloxy)-3-[(1-hexylpiperidin-4-yl)methylamino]propan-2-ol (CID 10160281) is (2S)-1-(9H-carbazol-4-yloxy)-3-[(1-hexylpiperidin-4-yl)methylamino]propan-2-ol.
What is the SMILES notation for (2S)-1-(9H-carbazol-4-yloxy)-3-[(1-hexylpiperidin-4-yl)methylamino]propan-2-ol?
The canonical SMILES for (2S)-1-(9H-carbazol-4-yloxy)-3-[(1-hexylpiperidin-4-yl)methylamino]propan-2-ol is CCCCCCN1CCC(CNC[C@H](O)COc2cccc3[nH]c4ccccc4c23)CC1.
What is the InChIKey of (2S)-1-(9H-carbazol-4-yloxy)-3-[(1-hexylpiperidin-4-yl)methylamino]propan-2-ol?
The InChIKey is DZVZIRACKZBQCA-QFIPXVFZSA-N. The full InChI is InChI=1S/C27H39N3O2/c1-2-3-4-7-15-30-16-13-21(14-17-30)18-28-19-22(31)20-32-26-12-8-11-25-27(26)23-9-5-6-10-24(23)29-25/h5-6,8-12,21-22,28-29,31H,2-4,7,13-20H2,1H3/t22-/m0/s1.
What are the key properties of (2S)-1-(9H-carbazol-4-yloxy)-3-[(1-hexylpiperidin-4-yl)methylamino]propan-2-ol?
(2S)-1-(9H-carbazol-4-yloxy)-3-[(1-hexylpiperidin-4-yl)methylamino]propan-2-ol has a molecular weight of 437.63 g/mol, XLogP of 4.94, 12 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(9H-carbazol-4-yloxy)-3-[(1-hexylpiperidin-4-yl)methylamino]propan-2-ol is sourced from PubChem (CID 10160281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).