12,12,14,14-tetramethyl-4-[2-(2-pyridin-3-ylpiperidin-1-yl)ethyl]-10-thia-3,5,6,8,13-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene

C26H33N7S — CID 3737369

IUPAC12,12,14,14-tetramethyl-4-[2-(2-pyridin-3-ylpiperidin-1-yl)ethyl]-10-thia-3,5,6,8,13-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene
SMILESCC1(C)Cc2c(sc3ncn4nc(CCN5CCCCC5c5cccnc5)nc4c23)C(C)(C)N1
InChIInChI=1S/C26H33N7S/c1-25(2)14-18-21-23-29-20(30-33(23)16-28-24(21)34-22(18)26(3,4)31-25)10-13-32-12-6-5-9-19(32)17-8-7-11-27-15-17/h7-8,11,15-16,19,31H,5-6,9-10,12-14H2,1-4H3
InChIKeyXFCAJGTYVZEBHZ-UHFFFAOYSA-N
MW475.67 g/mol
LogP4.66
Rot. Bonds4

About 12,12,14,14-tetramethyl-4-[2-(2-pyridin-3-ylpiperidin-1-yl)ethyl]-10-thia-3,5,6,8,13-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene

12,12,14,14-tetramethyl-4-[2-(2-pyridin-3-ylpiperidin-1-yl)ethyl]-10-thia-3,5,6,8,13-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene (PubChem CID 3737369) has the molecular formula C26H33N7S and a molecular weight of 475.67 g/mol. Its IUPAC name is 12,12,14,14-tetramethyl-4-[2-(2-pyridin-3-ylpiperidin-1-yl)ethyl]-10-thia-3,5,6,8,13-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene.

Molecular Properties

Compound Name12,12,14,14-tetramethyl-4-[2-(2-pyridin-3-ylpiperidin-1-yl)ethyl]-10-thia-3,5,6,8,13-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene
PubChem CID3737369
Molecular FormulaC26H33N7S
Molecular Weight475.67 g/mol
Exact Mass475.25
IUPAC Name12,12,14,14-tetramethyl-4-[2-(2-pyridin-3-ylpiperidin-1-yl)ethyl]-10-thia-3,5,6,8,13-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene
SMILESCC1(C)Cc2c(sc3ncn4nc(CCN5CCCCC5c5cccnc5)nc4c23)C(C)(C)N1
InChIInChI=1S/C26H33N7S/c1-25(2)14-18-21-23-29-20(30-33(23)16-28-24(21)34-22(18)26(3,4)31-25)10-13-32-12-6-5-9-19(32)17-8-7-11-27-15-17/h7-8,11,15-16,19,31H,5-6,9-10,12-14H2,1-4H3
InChIKeyXFCAJGTYVZEBHZ-UHFFFAOYSA-N
XLogP4.66
TPSA71.24 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.67
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 12,12,14,14-tetramethyl-4-[2-(2-pyridin-3-ylpiperidin-1-yl)ethyl]-10-thia-3,5,6,8,13-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 12,12,14,14-tetramethyl-4-[2-(2-pyridin-3-ylpiperidin-1-yl)ethyl]-10-thia-3,5,6,8,13-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene?
The IUPAC name of 12,12,14,14-tetramethyl-4-[2-(2-pyridin-3-ylpiperidin-1-yl)ethyl]-10-thia-3,5,6,8,13-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene (CID 3737369) is 12,12,14,14-tetramethyl-4-[2-(2-pyridin-3-ylpiperidin-1-yl)ethyl]-10-thia-3,5,6,8,13-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene.
What is the SMILES notation for 12,12,14,14-tetramethyl-4-[2-(2-pyridin-3-ylpiperidin-1-yl)ethyl]-10-thia-3,5,6,8,13-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene?
The canonical SMILES for 12,12,14,14-tetramethyl-4-[2-(2-pyridin-3-ylpiperidin-1-yl)ethyl]-10-thia-3,5,6,8,13-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene is CC1(C)Cc2c(sc3ncn4nc(CCN5CCCCC5c5cccnc5)nc4c23)C(C)(C)N1.
What is the InChIKey of 12,12,14,14-tetramethyl-4-[2-(2-pyridin-3-ylpiperidin-1-yl)ethyl]-10-thia-3,5,6,8,13-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene?
The InChIKey is XFCAJGTYVZEBHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N7S/c1-25(2)14-18-21-23-29-20(30-33(23)16-28-24(21)34-22(18)26(3,4)31-25)10-13-32-12-6-5-9-19(32)17-8-7-11-27-15-17/h7-8,11,15-16,19,31H,5-6,9-10,12-14H2,1-4H3.
What are the key properties of 12,12,14,14-tetramethyl-4-[2-(2-pyridin-3-ylpiperidin-1-yl)ethyl]-10-thia-3,5,6,8,13-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene?
12,12,14,14-tetramethyl-4-[2-(2-pyridin-3-ylpiperidin-1-yl)ethyl]-10-thia-3,5,6,8,13-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene has a molecular weight of 475.67 g/mol, XLogP of 4.66, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 12,12,14,14-tetramethyl-4-[2-(2-pyridin-3-ylpiperidin-1-yl)ethyl]-10-thia-3,5,6,8,13-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene is sourced from PubChem (CID 3737369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).