[2-[(2S)-4-methyl-2-phenylpiperazin-1-yl]-3-pyridinyl]methanol;(7S)-5-methyl-2,5,19-triazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),8,10,12,16,18-hexaene

C34H40N6O — CID 24744055

IUPAC[2-[(2S)-4-methyl-2-phenylpiperazin-1-yl]-3-pyridinyl]methanol;(7S)-5-methyl-2,5,19-triazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),8,10,12,16,18-hexaene
SMILESCN1CCN(c2ncccc2CO)[C@@H](c2ccccc2)C1.CN1CCN2c3ncccc3Cc3ccccc3[C@H]2C1
InChIInChI=1S/C17H21N3O.C17H19N3/c1-19-10-11-20(17-15(13-21)8-5-9-18-17)16(12-19)14-6-3-2-4-7-14;1-19-9-10-20-16(12-19)15-7-3-2-5-13(15)11-14-6-4-8-18-17(14)20/h2-9,16,21H,10-13H2,1H3;2-8,16H,9-12H2,1H3/t2*16-/m11/s1
InChIKeyQUVYCLFJDGCBLC-RWVWGXEFSA-N
MW548.74 g/mol
LogP4.55
Rot. Bonds3

About [2-[(2S)-4-methyl-2-phenylpiperazin-1-yl]-3-pyridinyl]methanol;(7S)-5-methyl-2,5,19-triazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),8,10,12,16,18-hexaene

[2-[(2S)-4-methyl-2-phenylpiperazin-1-yl]-3-pyridinyl]methanol;(7S)-5-methyl-2,5,19-triazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),8,10,12,16,18-hexaene (PubChem CID 24744055) has the molecular formula C34H40N6O and a molecular weight of 548.74 g/mol. Its IUPAC name is [2-[(2S)-4-methyl-2-phenylpiperazin-1-yl]-3-pyridinyl]methanol;(7S)-5-methyl-2,5,19-triazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),8,10,12,16,18-hexaene.

Molecular Properties

Compound Name[2-[(2S)-4-methyl-2-phenylpiperazin-1-yl]-3-pyridinyl]methanol;(7S)-5-methyl-2,5,19-triazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),8,10,12,16,18-hexaene
PubChem CID24744055
Molecular FormulaC34H40N6O
Molecular Weight548.74 g/mol
Exact Mass548.33
IUPAC Name[2-[(2S)-4-methyl-2-phenylpiperazin-1-yl]-3-pyridinyl]methanol;(7S)-5-methyl-2,5,19-triazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),8,10,12,16,18-hexaene
SMILESCN1CCN(c2ncccc2CO)[C@@H](c2ccccc2)C1.CN1CCN2c3ncccc3Cc3ccccc3[C@H]2C1
InChIInChI=1S/C17H21N3O.C17H19N3/c1-19-10-11-20(17-15(13-21)8-5-9-18-17)16(12-19)14-6-3-2-4-7-14;1-19-9-10-20-16(12-19)15-7-3-2-5-13(15)11-14-6-4-8-18-17(14)20/h2-9,16,21H,10-13H2,1H3;2-8,16H,9-12H2,1H3/t2*16-/m11/s1
InChIKeyQUVYCLFJDGCBLC-RWVWGXEFSA-N
XLogP4.55
TPSA58.97 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.74
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [2-[(2S)-4-methyl-2-phenylpiperazin-1-yl]-3-pyridinyl]methanol;(7S)-5-methyl-2,5,19-triazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),8,10,12,16,18-hexaene with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of [2-[(2S)-4-methyl-2-phenylpiperazin-1-yl]-3-pyridinyl]methanol;(7S)-5-methyl-2,5,19-triazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),8,10,12,16,18-hexaene?
The IUPAC name of [2-[(2S)-4-methyl-2-phenylpiperazin-1-yl]-3-pyridinyl]methanol;(7S)-5-methyl-2,5,19-triazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),8,10,12,16,18-hexaene (CID 24744055) is [2-[(2S)-4-methyl-2-phenylpiperazin-1-yl]-3-pyridinyl]methanol;(7S)-5-methyl-2,5,19-triazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),8,10,12,16,18-hexaene.
What is the SMILES notation for [2-[(2S)-4-methyl-2-phenylpiperazin-1-yl]-3-pyridinyl]methanol;(7S)-5-methyl-2,5,19-triazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),8,10,12,16,18-hexaene?
The canonical SMILES for [2-[(2S)-4-methyl-2-phenylpiperazin-1-yl]-3-pyridinyl]methanol;(7S)-5-methyl-2,5,19-triazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),8,10,12,16,18-hexaene is CN1CCN(c2ncccc2CO)[C@@H](c2ccccc2)C1.CN1CCN2c3ncccc3Cc3ccccc3[C@H]2C1.
What is the InChIKey of [2-[(2S)-4-methyl-2-phenylpiperazin-1-yl]-3-pyridinyl]methanol;(7S)-5-methyl-2,5,19-triazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),8,10,12,16,18-hexaene?
The InChIKey is QUVYCLFJDGCBLC-RWVWGXEFSA-N. The full InChI is InChI=1S/C17H21N3O.C17H19N3/c1-19-10-11-20(17-15(13-21)8-5-9-18-17)16(12-19)14-6-3-2-4-7-14;1-19-9-10-20-16(12-19)15-7-3-2-5-13(15)11-14-6-4-8-18-17(14)20/h2-9,16,21H,10-13H2,1H3;2-8,16H,9-12H2,1H3/t2*16-/m11/s1.
What are the key properties of [2-[(2S)-4-methyl-2-phenylpiperazin-1-yl]-3-pyridinyl]methanol;(7S)-5-methyl-2,5,19-triazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),8,10,12,16,18-hexaene?
[2-[(2S)-4-methyl-2-phenylpiperazin-1-yl]-3-pyridinyl]methanol;(7S)-5-methyl-2,5,19-triazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),8,10,12,16,18-hexaene has a molecular weight of 548.74 g/mol, XLogP of 4.55, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2S)-4-methyl-2-phenylpiperazin-1-yl]-3-pyridinyl]methanol;(7S)-5-methyl-2,5,19-triazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),8,10,12,16,18-hexaene is sourced from PubChem (CID 24744055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).