11-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-4-phenyl-5-thia-12,14-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-13-amine

C24H27N5S — CID 66741115

IUPAC11-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-4-phenyl-5-thia-12,14-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-13-amine
SMILESNc1nc2c(c(N3CC4CCCNC4C3)n1)CCCc1sc(-c3ccccc3)cc1-2
InChIInChI=1S/C24H27N5S/c25-24-27-22-17(23(28-24)29-13-16-8-5-11-26-19(16)14-29)9-4-10-20-18(22)12-21(30-20)15-6-2-1-3-7-15/h1-3,6-7,12,16,19,26H,4-5,8-11,13-14H2,(H2,25,27,28)
InChIKeyYAQDWMDZEKKQSJ-UHFFFAOYSA-N
MW417.58 g/mol
LogP4.13
Rot. Bonds2

About 11-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-4-phenyl-5-thia-12,14-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-13-amine

11-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-4-phenyl-5-thia-12,14-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-13-amine (PubChem CID 66741115) has the molecular formula C24H27N5S and a molecular weight of 417.58 g/mol. Its IUPAC name is 11-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-4-phenyl-5-thia-12,14-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-13-amine.

Molecular Properties

Compound Name11-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-4-phenyl-5-thia-12,14-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-13-amine
PubChem CID66741115
Molecular FormulaC24H27N5S
Molecular Weight417.58 g/mol
Exact Mass417.20
IUPAC Name11-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-4-phenyl-5-thia-12,14-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-13-amine
SMILESNc1nc2c(c(N3CC4CCCNC4C3)n1)CCCc1sc(-c3ccccc3)cc1-2
InChIInChI=1S/C24H27N5S/c25-24-27-22-17(23(28-24)29-13-16-8-5-11-26-19(16)14-29)9-4-10-20-18(22)12-21(30-20)15-6-2-1-3-7-15/h1-3,6-7,12,16,19,26H,4-5,8-11,13-14H2,(H2,25,27,28)
InChIKeyYAQDWMDZEKKQSJ-UHFFFAOYSA-N
XLogP4.13
TPSA67.07 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.58
LogP ≤ 54.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 11-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-4-phenyl-5-thia-12,14-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-13-amine 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

Ddp-225
CID 6918194
Pyrrolidine-constrained phenethylamine 29b
CID 23647105
5-Methyl-2-(4-methylpiperazino)-4,6-bis(2-thienyl)pyrimidine
CID 10498496
6-Benzo[b]thiophen-2-yl-2-methyl-4-piperidin-1-yl-5H-pyrrolo[3,2-d]pyrimidine
CID 10738836
4-(1-Piperazinyl)[1]benzothieno[3,2-d]pyrimidine
CID 11680606
4-(4-Methyl-piperazin-1-yl)-benzo[4,5]thieno[3,2-d]pyrimidin-2-ylamine
CID 24825897
4-[(3R)-3-(methylamino)pyrrolidin-1-yl]-7-(trifluoromethyl)-[1]benzothiolo[3,2-d]pyrimidin-2-amine
CID 24826000
8-fluoro-4-[(3R)-3-(methylamino)pyrrolidin-1-yl]-[1]benzothiolo[3,2-d]pyrimidin-2-amine
CID 24826354
1-(6-Thiophen-3-ylpyrimidin-4-yl)-4-(2,4,5-trifluorophenyl)pyrrolidin-3-amine
CID 44440645
4-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-9-phenyl-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-2-amine
CID 44462956
1-(6-Thiophen-3-ylpyrimidin-4-yl)-4-(2,4,5-trifluorophenyl)pyrrolidin-3-amine;hydrochloride
CID 45263621
2-Chloro-7-phenyl-4-(piperazin-1-yl)thieno[3,2-d]pyrimidine
CID 46228432

Frequently Asked Questions

What is the IUPAC name of 11-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-4-phenyl-5-thia-12,14-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-13-amine?
The IUPAC name of 11-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-4-phenyl-5-thia-12,14-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-13-amine (CID 66741115) is 11-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-4-phenyl-5-thia-12,14-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-13-amine.
What is the SMILES notation for 11-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-4-phenyl-5-thia-12,14-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-13-amine?
The canonical SMILES for 11-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-4-phenyl-5-thia-12,14-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-13-amine is Nc1nc2c(c(N3CC4CCCNC4C3)n1)CCCc1sc(-c3ccccc3)cc1-2.
What is the InChIKey of 11-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-4-phenyl-5-thia-12,14-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-13-amine?
The InChIKey is YAQDWMDZEKKQSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N5S/c25-24-27-22-17(23(28-24)29-13-16-8-5-11-26-19(16)14-29)9-4-10-20-18(22)12-21(30-20)15-6-2-1-3-7-15/h1-3,6-7,12,16,19,26H,4-5,8-11,13-14H2,(H2,25,27,28).
What are the key properties of 11-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-4-phenyl-5-thia-12,14-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-13-amine?
11-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-4-phenyl-5-thia-12,14-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-13-amine has a molecular weight of 417.58 g/mol, XLogP of 4.13, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 11-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-4-phenyl-5-thia-12,14-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-13-amine is sourced from PubChem (CID 66741115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).