10-[3-[2-(3,4-dihydropyridin-4-yl)phenyl]phenyl]-4-methyl-3,4,4a,10a-tetrahydrophenothiazine

C30H28N2S — CID 146538530

IUPAC10-[3-[2-(3,4-dihydropyridin-4-yl)phenyl]phenyl]-4-methyl-3,4,4a,10a-tetrahydrophenothiazine
SMILESCC1CC=CC2C1Sc1ccccc1N2c1cccc(-c2ccccc2C2C=CN=CC2)c1
InChIInChI=1S/C30H28N2S/c1-21-8-6-14-28-30(21)33-29-15-5-4-13-27(29)32(28)24-10-7-9-23(20-24)26-12-3-2-11-25(26)22-16-18-31-19-17-22/h2-7,9-16,18-22,28,30H,8,17H2,1H3
InChIKeyQTQDTMHHDGBWPL-UHFFFAOYSA-N
MW448.64 g/mol
LogP8.00
Rot. Bonds3

About 10-[3-[2-(3,4-dihydropyridin-4-yl)phenyl]phenyl]-4-methyl-3,4,4a,10a-tetrahydrophenothiazine

10-[3-[2-(3,4-dihydropyridin-4-yl)phenyl]phenyl]-4-methyl-3,4,4a,10a-tetrahydrophenothiazine (PubChem CID 146538530) has the molecular formula C30H28N2S and a molecular weight of 448.64 g/mol. Its IUPAC name is 10-[3-[2-(3,4-dihydropyridin-4-yl)phenyl]phenyl]-4-methyl-3,4,4a,10a-tetrahydrophenothiazine.

Molecular Properties

Compound Name10-[3-[2-(3,4-dihydropyridin-4-yl)phenyl]phenyl]-4-methyl-3,4,4a,10a-tetrahydrophenothiazine
PubChem CID146538530
Molecular FormulaC30H28N2S
Molecular Weight448.64 g/mol
Exact Mass448.20
IUPAC Name10-[3-[2-(3,4-dihydropyridin-4-yl)phenyl]phenyl]-4-methyl-3,4,4a,10a-tetrahydrophenothiazine
SMILESCC1CC=CC2C1Sc1ccccc1N2c1cccc(-c2ccccc2C2C=CN=CC2)c1
InChIInChI=1S/C30H28N2S/c1-21-8-6-14-28-30(21)33-29-15-5-4-13-27(29)32(28)24-10-7-9-23(20-24)26-12-3-2-11-25(26)22-16-18-31-19-17-22/h2-7,9-16,18-22,28,30H,8,17H2,1H3
InChIKeyQTQDTMHHDGBWPL-UHFFFAOYSA-N
XLogP8.00
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.64
LogP ≤ 58.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 10-[3-[2-(3,4-dihydropyridin-4-yl)phenyl]phenyl]-4-methyl-3,4,4a,10a-tetrahydrophenothiazine?
The IUPAC name of 10-[3-[2-(3,4-dihydropyridin-4-yl)phenyl]phenyl]-4-methyl-3,4,4a,10a-tetrahydrophenothiazine (CID 146538530) is 10-[3-[2-(3,4-dihydropyridin-4-yl)phenyl]phenyl]-4-methyl-3,4,4a,10a-tetrahydrophenothiazine.
What is the SMILES notation for 10-[3-[2-(3,4-dihydropyridin-4-yl)phenyl]phenyl]-4-methyl-3,4,4a,10a-tetrahydrophenothiazine?
The canonical SMILES for 10-[3-[2-(3,4-dihydropyridin-4-yl)phenyl]phenyl]-4-methyl-3,4,4a,10a-tetrahydrophenothiazine is CC1CC=CC2C1Sc1ccccc1N2c1cccc(-c2ccccc2C2C=CN=CC2)c1.
What is the InChIKey of 10-[3-[2-(3,4-dihydropyridin-4-yl)phenyl]phenyl]-4-methyl-3,4,4a,10a-tetrahydrophenothiazine?
The InChIKey is QTQDTMHHDGBWPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28N2S/c1-21-8-6-14-28-30(21)33-29-15-5-4-13-27(29)32(28)24-10-7-9-23(20-24)26-12-3-2-11-25(26)22-16-18-31-19-17-22/h2-7,9-16,18-22,28,30H,8,17H2,1H3.
What are the key properties of 10-[3-[2-(3,4-dihydropyridin-4-yl)phenyl]phenyl]-4-methyl-3,4,4a,10a-tetrahydrophenothiazine?
10-[3-[2-(3,4-dihydropyridin-4-yl)phenyl]phenyl]-4-methyl-3,4,4a,10a-tetrahydrophenothiazine has a molecular weight of 448.64 g/mol, XLogP of 8.00, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[3-[2-(3,4-dihydropyridin-4-yl)phenyl]phenyl]-4-methyl-3,4,4a,10a-tetrahydrophenothiazine is sourced from PubChem (CID 146538530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).