6-[2-[6-(1,2-dihydrophenothiazin-10-yl)cyclohex-2-en-1-yl]phenyl]-3,4-dihydropyridine-5-carbonitrile

C30H27N3S — CID 146538441

IUPAC6-[2-[6-(1,2-dihydrophenothiazin-10-yl)cyclohex-2-en-1-yl]phenyl]-3,4-dihydropyridine-5-carbonitrile
SMILESN#CC1=C(c2ccccc2C2C=CCCC2N2C3=C(C=CCC3)Sc3ccccc32)N=CCC1
InChIInChI=1S/C30H27N3S/c31-20-21-10-9-19-32-30(21)24-13-2-1-11-22(24)23-12-3-4-14-25(23)33-26-15-5-7-17-28(26)34-29-18-8-6-16-27(29)33/h1-3,5,7-8,11-13,15,17-19,23,25H,4,6,9-10,14,16H2
InChIKeyPPKJPDYXORLITF-UHFFFAOYSA-N
MW461.63 g/mol
LogP7.76
Rot. Bonds3

About 6-[2-[6-(1,2-dihydrophenothiazin-10-yl)cyclohex-2-en-1-yl]phenyl]-3,4-dihydropyridine-5-carbonitrile

6-[2-[6-(1,2-dihydrophenothiazin-10-yl)cyclohex-2-en-1-yl]phenyl]-3,4-dihydropyridine-5-carbonitrile (PubChem CID 146538441) has the molecular formula C30H27N3S and a molecular weight of 461.63 g/mol. Its IUPAC name is 6-[2-[6-(1,2-dihydrophenothiazin-10-yl)cyclohex-2-en-1-yl]phenyl]-3,4-dihydropyridine-5-carbonitrile.

Molecular Properties

Compound Name6-[2-[6-(1,2-dihydrophenothiazin-10-yl)cyclohex-2-en-1-yl]phenyl]-3,4-dihydropyridine-5-carbonitrile
PubChem CID146538441
Molecular FormulaC30H27N3S
Molecular Weight461.63 g/mol
Exact Mass461.19
IUPAC Name6-[2-[6-(1,2-dihydrophenothiazin-10-yl)cyclohex-2-en-1-yl]phenyl]-3,4-dihydropyridine-5-carbonitrile
SMILESN#CC1=C(c2ccccc2C2C=CCCC2N2C3=C(C=CCC3)Sc3ccccc32)N=CCC1
InChIInChI=1S/C30H27N3S/c31-20-21-10-9-19-32-30(21)24-13-2-1-11-22(24)23-12-3-4-14-25(23)33-26-15-5-7-17-28(26)34-29-18-8-6-16-27(29)33/h1-3,5,7-8,11-13,15,17-19,23,25H,4,6,9-10,14,16H2
InChIKeyPPKJPDYXORLITF-UHFFFAOYSA-N
XLogP7.76
TPSA39.39 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.63
LogP ≤ 57.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N,N-diethyl-5-ethyliminobenzo[a]phenothiazin-9-amine
CID 6850904
2-(2,3-Dihydro-1,4-benzothiazin-4-ylmethyl)benzonitrile
CID 8450275
2-[9-(Diethylamino)benzo[a]phenothiazin-5-ylidene]propanedinitrile
CID 14597633
N,N-diethyl-5-hexyliminobenzo[a]phenothiazin-9-amine
CID 132171044
N,N-diethyl-5-(5-methylhexylimino)benzo[a]phenothiazin-9-amine
CID 132171045
2-[4-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)butyl]-2H-1,4-benzothiazine
CID 140370086
5-[3-(6-Phenothiazin-10-ylcyclohexa-2,4-dien-1-yl)phenyl]-2,3-dihydropyridine-2-carbonitrile
CID 146538165
2-[2-[2-[(4aS)-4a,10a-dihydrophenothiazin-10-yl]cyclohexa-1,3-dien-1-yl]-3,4-dihydropyridin-3-yl]acetonitrile
CID 146538291
4-(2-Phenothiazin-10-ylphenyl)-3,4-dihydropyridine-6-carbonitrile
CID 146538292
3-[2-[(1S)-6-(3,4-dihydrophenothiazin-10-yl)cyclohexa-2,4-dien-1-yl]phenyl]-2H-pyrrole-5-carbonitrile
CID 146538304
(Z)-3-[4-[3-(1,2-dihydrophenothiazin-10-yl)cyclohex-2-en-1-yl]phenyl]-2-iodo-4-methyliminobut-2-enenitrile
CID 146538436
10-[3-[2-(3,4-Dihydropyridin-4-yl)phenyl]phenyl]-4-methyl-3,4,4a,10a-tetrahydrophenothiazine
CID 146538530

Frequently Asked Questions

What is the IUPAC name of 6-[2-[6-(1,2-dihydrophenothiazin-10-yl)cyclohex-2-en-1-yl]phenyl]-3,4-dihydropyridine-5-carbonitrile?
The IUPAC name of 6-[2-[6-(1,2-dihydrophenothiazin-10-yl)cyclohex-2-en-1-yl]phenyl]-3,4-dihydropyridine-5-carbonitrile (CID 146538441) is 6-[2-[6-(1,2-dihydrophenothiazin-10-yl)cyclohex-2-en-1-yl]phenyl]-3,4-dihydropyridine-5-carbonitrile.
What is the SMILES notation for 6-[2-[6-(1,2-dihydrophenothiazin-10-yl)cyclohex-2-en-1-yl]phenyl]-3,4-dihydropyridine-5-carbonitrile?
The canonical SMILES for 6-[2-[6-(1,2-dihydrophenothiazin-10-yl)cyclohex-2-en-1-yl]phenyl]-3,4-dihydropyridine-5-carbonitrile is N#CC1=C(c2ccccc2C2C=CCCC2N2C3=C(C=CCC3)Sc3ccccc32)N=CCC1.
What is the InChIKey of 6-[2-[6-(1,2-dihydrophenothiazin-10-yl)cyclohex-2-en-1-yl]phenyl]-3,4-dihydropyridine-5-carbonitrile?
The InChIKey is PPKJPDYXORLITF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27N3S/c31-20-21-10-9-19-32-30(21)24-13-2-1-11-22(24)23-12-3-4-14-25(23)33-26-15-5-7-17-28(26)34-29-18-8-6-16-27(29)33/h1-3,5,7-8,11-13,15,17-19,23,25H,4,6,9-10,14,16H2.
What are the key properties of 6-[2-[6-(1,2-dihydrophenothiazin-10-yl)cyclohex-2-en-1-yl]phenyl]-3,4-dihydropyridine-5-carbonitrile?
6-[2-[6-(1,2-dihydrophenothiazin-10-yl)cyclohex-2-en-1-yl]phenyl]-3,4-dihydropyridine-5-carbonitrile has a molecular weight of 461.63 g/mol, XLogP of 7.76, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[6-(1,2-dihydrophenothiazin-10-yl)cyclohex-2-en-1-yl]phenyl]-3,4-dihydropyridine-5-carbonitrile is sourced from PubChem (CID 146538441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).