(1Z)-3-[[3-(3-methylphenothiazin-10-yl)-8-azabicyclo[3.2.1]octan-8-yl]methyl]buta-1,3-dien-1-ol

C25H28N2OS — CID 143252733

IUPAC(1Z)-3-[[3-(3-methylphenothiazin-10-yl)-8-azabicyclo[3.2.1]octan-8-yl]methyl]buta-1,3-dien-1-ol
SMILESC=C(/C=C\O)CN1C2CCC1CC(N1c3ccccc3Sc3cc(C)ccc31)C2
InChIInChI=1S/C25H28N2OS/c1-17-7-10-23-25(13-17)29-24-6-4-3-5-22(24)27(23)21-14-19-8-9-20(15-21)26(19)16-18(2)11-12-28/h3-7,10-13,19-21,28H,2,8-9,14-16H2,1H3/b12-11-
InChIKeyMNVAKOHNUQPVED-QXMHVHEDSA-N
MW404.58 g/mol
LogP6.22
Rot. Bonds4

About (1Z)-3-[[3-(3-methylphenothiazin-10-yl)-8-azabicyclo[3.2.1]octan-8-yl]methyl]buta-1,3-dien-1-ol

(1Z)-3-[[3-(3-methylphenothiazin-10-yl)-8-azabicyclo[3.2.1]octan-8-yl]methyl]buta-1,3-dien-1-ol (PubChem CID 143252733) has the molecular formula C25H28N2OS and a molecular weight of 404.58 g/mol. Its IUPAC name is (1Z)-3-[[3-(3-methylphenothiazin-10-yl)-8-azabicyclo[3.2.1]octan-8-yl]methyl]buta-1,3-dien-1-ol.

Molecular Properties

Compound Name(1Z)-3-[[3-(3-methylphenothiazin-10-yl)-8-azabicyclo[3.2.1]octan-8-yl]methyl]buta-1,3-dien-1-ol
PubChem CID143252733
Molecular FormulaC25H28N2OS
Molecular Weight404.58 g/mol
Exact Mass404.19
IUPAC Name(1Z)-3-[[3-(3-methylphenothiazin-10-yl)-8-azabicyclo[3.2.1]octan-8-yl]methyl]buta-1,3-dien-1-ol
SMILESC=C(/C=C\O)CN1C2CCC1CC(N1c3ccccc3Sc3cc(C)ccc31)C2
InChIInChI=1S/C25H28N2OS/c1-17-7-10-23-25(13-17)29-24-6-4-3-5-22(24)27(23)21-14-19-8-9-20(15-21)26(19)16-18(2)11-12-28/h3-7,10-13,19-21,28H,2,8-9,14-16H2,1H3/b12-11-
InChIKeyMNVAKOHNUQPVED-QXMHVHEDSA-N
XLogP6.22
TPSA26.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.58
LogP ≤ 56.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1Z)-3-[[3-(3-methylphenothiazin-10-yl)-8-azabicyclo[3.2.1]octan-8-yl]methyl]buta-1,3-dien-1-ol?
The IUPAC name of (1Z)-3-[[3-(3-methylphenothiazin-10-yl)-8-azabicyclo[3.2.1]octan-8-yl]methyl]buta-1,3-dien-1-ol (CID 143252733) is (1Z)-3-[[3-(3-methylphenothiazin-10-yl)-8-azabicyclo[3.2.1]octan-8-yl]methyl]buta-1,3-dien-1-ol.
What is the SMILES notation for (1Z)-3-[[3-(3-methylphenothiazin-10-yl)-8-azabicyclo[3.2.1]octan-8-yl]methyl]buta-1,3-dien-1-ol?
The canonical SMILES for (1Z)-3-[[3-(3-methylphenothiazin-10-yl)-8-azabicyclo[3.2.1]octan-8-yl]methyl]buta-1,3-dien-1-ol is C=C(/C=C\O)CN1C2CCC1CC(N1c3ccccc3Sc3cc(C)ccc31)C2.
What is the InChIKey of (1Z)-3-[[3-(3-methylphenothiazin-10-yl)-8-azabicyclo[3.2.1]octan-8-yl]methyl]buta-1,3-dien-1-ol?
The InChIKey is MNVAKOHNUQPVED-QXMHVHEDSA-N. The full InChI is InChI=1S/C25H28N2OS/c1-17-7-10-23-25(13-17)29-24-6-4-3-5-22(24)27(23)21-14-19-8-9-20(15-21)26(19)16-18(2)11-12-28/h3-7,10-13,19-21,28H,2,8-9,14-16H2,1H3/b12-11-.
What are the key properties of (1Z)-3-[[3-(3-methylphenothiazin-10-yl)-8-azabicyclo[3.2.1]octan-8-yl]methyl]buta-1,3-dien-1-ol?
(1Z)-3-[[3-(3-methylphenothiazin-10-yl)-8-azabicyclo[3.2.1]octan-8-yl]methyl]buta-1,3-dien-1-ol has a molecular weight of 404.58 g/mol, XLogP of 6.22, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1Z)-3-[[3-(3-methylphenothiazin-10-yl)-8-azabicyclo[3.2.1]octan-8-yl]methyl]buta-1,3-dien-1-ol is sourced from PubChem (CID 143252733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).