10-(13,13-dimethyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15-octaen-5-yl)-5,5-dimethyl-1,2,4a,10a-tetrahydrophenothiazine

C35H36N2S — CID 163644936

IUPAC10-(13,13-dimethyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15-octaen-5-yl)-5,5-dimethyl-1,2,4a,10a-tetrahydrophenothiazine
SMILESCC1(C)C2=C(CCC=C2)n2c3ccc(N4c5ccccc5S(C)(C)C5C=CCCC54)cc3c3cccc1c32
InChIInChI=1S/C35H36N2S/c1-35(2)26-13-5-6-15-29(26)37-28-21-20-23(22-25(28)24-12-11-14-27(35)34(24)37)36-30-16-7-9-18-32(30)38(3,4)33-19-10-8-17-31(33)36/h5,7,9-14,16,18-22,31,33H,6,8,15,17H2,1-4H3
InChIKeyIHLBVWCIXRWNAM-UHFFFAOYSA-N
MW516.75 g/mol
LogP9.31
Rot. Bonds1

About 10-(13,13-dimethyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15-octaen-5-yl)-5,5-dimethyl-1,2,4a,10a-tetrahydrophenothiazine

10-(13,13-dimethyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15-octaen-5-yl)-5,5-dimethyl-1,2,4a,10a-tetrahydrophenothiazine (PubChem CID 163644936) has the molecular formula C35H36N2S and a molecular weight of 516.75 g/mol. Its IUPAC name is 10-(13,13-dimethyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15-octaen-5-yl)-5,5-dimethyl-1,2,4a,10a-tetrahydrophenothiazine.

Molecular Properties

Compound Name10-(13,13-dimethyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15-octaen-5-yl)-5,5-dimethyl-1,2,4a,10a-tetrahydrophenothiazine
PubChem CID163644936
Molecular FormulaC35H36N2S
Molecular Weight516.75 g/mol
Exact Mass516.26
IUPAC Name10-(13,13-dimethyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15-octaen-5-yl)-5,5-dimethyl-1,2,4a,10a-tetrahydrophenothiazine
SMILESCC1(C)C2=C(CCC=C2)n2c3ccc(N4c5ccccc5S(C)(C)C5C=CCCC54)cc3c3cccc1c32
InChIInChI=1S/C35H36N2S/c1-35(2)26-13-5-6-15-29(26)37-28-21-20-23(22-25(28)24-12-11-14-27(35)34(24)37)36-30-16-7-9-18-32(30)38(3,4)33-19-10-8-17-31(33)36/h5,7,9-14,16,18-22,31,33H,6,8,15,17H2,1-4H3
InChIKeyIHLBVWCIXRWNAM-UHFFFAOYSA-N
XLogP9.31
TPSA8.17 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.75
LogP ≤ 59.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 10-(13,13-dimethyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15-octaen-5-yl)-5,5-dimethyl-1,2,4a,10a-tetrahydrophenothiazine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[4-(13,13-dimethyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15-octaen-5-yl)phenyl]-4-phenyl-N-(4-phenylphenyl)aniline
CID 123739218
8,8-dimethyl-1,18-diazahexacyclo[11.9.1.02,7.09,23.014,22.015,19]tricosa-2(7),5,9,11,13(23),14(22),15(19),16,20-nonaene
CID 144631831
5-carbazol-9-yl-13,13-dimethyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene
CID 67325809
8,8,14,14-tetramethyl-5-(5,6,9,10-tetrahydrobenzo[b][1]benzazepin-11-yl)-1-azahexacyclo[11.7.1.02,7.03,19.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene
CID 70893333
13,13-dimethyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene
CID 12555402
10-[6-(9,9-dimethyl-3,4-dihydroacridin-10-yl)-9,10-bis(4-methylphenyl)anthracen-2-yl]-9,9-dimethylacridine
CID 89111087
5-(9,9-dimethyl-10-phenyl-5,6-dihydroacridin-2-yl)phenanthridin-6-one
CID 90379869
13,13-dimethyl-5-(4-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9,11,13,15,17,19-nonaenyl)-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene
CID 70892880
13,13-dimethyl-N-(3-naphthalen-2-ylphenyl)-N,10-diphenyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15-octaen-5-amine
CID 70886014
N-(7,8-dihydronaphthalen-2-yl)-N-[4-(13,13-dimethyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaen-5-yl)phenyl]naphthalen-1-amine
CID 70885802
18-[9-[4-(5,6-dihydronaphthalen-2-yl)phenyl]carbazol-3-yl]-14-azahexacyclo[12.10.1.02,7.08,13.015,20.021,25]pentacosa-1(24),2,4,6,8,10,12,15(20),16,18,21(25),22-dodecaene
CID 145085621
7,7-dimethyl-15-(9-phenylcarbazol-3-yl)-5-thia-1-azapentacyclo[10.6.1.02,6.08,19.013,18]nonadeca-2(6),8,10,12(19),13(18),14,16-heptaene
CID 123699113

Frequently Asked Questions

What is the IUPAC name of 10-(13,13-dimethyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15-octaen-5-yl)-5,5-dimethyl-1,2,4a,10a-tetrahydrophenothiazine?
The IUPAC name of 10-(13,13-dimethyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15-octaen-5-yl)-5,5-dimethyl-1,2,4a,10a-tetrahydrophenothiazine (CID 163644936) is 10-(13,13-dimethyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15-octaen-5-yl)-5,5-dimethyl-1,2,4a,10a-tetrahydrophenothiazine.
What is the SMILES notation for 10-(13,13-dimethyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15-octaen-5-yl)-5,5-dimethyl-1,2,4a,10a-tetrahydrophenothiazine?
The canonical SMILES for 10-(13,13-dimethyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15-octaen-5-yl)-5,5-dimethyl-1,2,4a,10a-tetrahydrophenothiazine is CC1(C)C2=C(CCC=C2)n2c3ccc(N4c5ccccc5S(C)(C)C5C=CCCC54)cc3c3cccc1c32.
What is the InChIKey of 10-(13,13-dimethyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15-octaen-5-yl)-5,5-dimethyl-1,2,4a,10a-tetrahydrophenothiazine?
The InChIKey is IHLBVWCIXRWNAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H36N2S/c1-35(2)26-13-5-6-15-29(26)37-28-21-20-23(22-25(28)24-12-11-14-27(35)34(24)37)36-30-16-7-9-18-32(30)38(3,4)33-19-10-8-17-31(33)36/h5,7,9-14,16,18-22,31,33H,6,8,15,17H2,1-4H3.
What are the key properties of 10-(13,13-dimethyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15-octaen-5-yl)-5,5-dimethyl-1,2,4a,10a-tetrahydrophenothiazine?
10-(13,13-dimethyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15-octaen-5-yl)-5,5-dimethyl-1,2,4a,10a-tetrahydrophenothiazine has a molecular weight of 516.75 g/mol, XLogP of 9.31, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 10-(13,13-dimethyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15-octaen-5-yl)-5,5-dimethyl-1,2,4a,10a-tetrahydrophenothiazine is sourced from PubChem (CID 163644936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).