3-methyl-1-[4-[3-methyl-4-propan-2-yl-5-(3,5,6-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraen-8-yl)-6H-thieno[2,3-b]pyrrol-2-yl]cyclohexyl]azetidin-3-ol

C29H37N5OS — CID 167511315

IUPAC3-methyl-1-[4-[3-methyl-4-propan-2-yl-5-(3,5,6-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraen-8-yl)-6H-thieno[2,3-b]pyrrol-2-yl]cyclohexyl]azetidin-3-ol
SMILESCc1c(C2CCC(N3CC(C)(O)C3)CC2)sc2[nH]c(-c3cn4ncnc4c4c3CCC4)c(C(C)C)c12
InChIInChI=1S/C29H37N5OS/c1-16(2)23-24-17(3)26(18-8-10-19(11-9-18)33-13-29(4,35)14-33)36-28(24)32-25(23)22-12-34-27(30-15-31-34)21-7-5-6-20(21)22/h12,15-16,18-19,32,35H,5-11,13-14H2,1-4H3
InChIKeyHBUZHJIOIIWTJU-UHFFFAOYSA-N
MW503.72 g/mol
LogP5.95
Rot. Bonds4

About 3-methyl-1-[4-[3-methyl-4-propan-2-yl-5-(3,5,6-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraen-8-yl)-6H-thieno[2,3-b]pyrrol-2-yl]cyclohexyl]azetidin-3-ol

3-methyl-1-[4-[3-methyl-4-propan-2-yl-5-(3,5,6-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraen-8-yl)-6H-thieno[2,3-b]pyrrol-2-yl]cyclohexyl]azetidin-3-ol (PubChem CID 167511315) has the molecular formula C29H37N5OS and a molecular weight of 503.72 g/mol. Its IUPAC name is 3-methyl-1-[4-[3-methyl-4-propan-2-yl-5-(3,5,6-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraen-8-yl)-6H-thieno[2,3-b]pyrrol-2-yl]cyclohexyl]azetidin-3-ol.

Molecular Properties

Compound Name3-methyl-1-[4-[3-methyl-4-propan-2-yl-5-(3,5,6-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraen-8-yl)-6H-thieno[2,3-b]pyrrol-2-yl]cyclohexyl]azetidin-3-ol
PubChem CID167511315
Molecular FormulaC29H37N5OS
Molecular Weight503.72 g/mol
Exact Mass503.27
IUPAC Name3-methyl-1-[4-[3-methyl-4-propan-2-yl-5-(3,5,6-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraen-8-yl)-6H-thieno[2,3-b]pyrrol-2-yl]cyclohexyl]azetidin-3-ol
SMILESCc1c(C2CCC(N3CC(C)(O)C3)CC2)sc2[nH]c(-c3cn4ncnc4c4c3CCC4)c(C(C)C)c12
InChIInChI=1S/C29H37N5OS/c1-16(2)23-24-17(3)26(18-8-10-19(11-9-18)33-13-29(4,35)14-33)36-28(24)32-25(23)22-12-34-27(30-15-31-34)21-7-5-6-20(21)22/h12,15-16,18-19,32,35H,5-11,13-14H2,1-4H3
InChIKeyHBUZHJIOIIWTJU-UHFFFAOYSA-N
XLogP5.95
TPSA69.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.72
LogP ≤ 55.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 3-methyl-1-[4-[3-methyl-4-propan-2-yl-5-(3,5,6-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraen-8-yl)-6H-thieno[2,3-b]pyrrol-2-yl]cyclohexyl]azetidin-3-ol with MolForge

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Related Compounds

6-[4-[5-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-methyl-4-propan-2-yl-6H-thieno[2,3-b]pyrrol-2-yl]cyclohexyl]-2λ6-thia-6-azaspiro[3.3]heptane 2,2-dioxide
CID 166052395
2-(6-azaspiro[3.4]octan-2-yl)-3-methyl-4-propan-2-yl-5-(3,5,6-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraen-8-yl)-6H-thieno[2,3-b]pyrrole
CID 167511229
5-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-2-[4-[(3R)-3-fluoropyrrolidin-1-yl]cyclohexyl]-3-methyl-4-propan-2-yl-6H-thieno[2,3-b]pyrrole
CID 166052423
5-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-methyl-2-[4-[(3R)-3-methylpyrrolidin-1-yl]cyclohexyl]-4-propan-2-yl-6H-thieno[2,3-b]pyrrole
CID 167611222
[4-[3-methyl-4-propan-2-yl-5-(3,5,6-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraen-8-yl)-6H-thieno[2,3-b]pyrrol-2-yl]piperidin-1-yl]-[(3R)-morpholin-3-yl]methanone
CID 167511289
2-[5-[3-methyl-4-propan-2-yl-5-(3,5,6-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraen-8-yl)-6H-thieno[2,3-b]pyrrol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]acetamide
CID 167511243
1-[4-[6-ethyl-3-methyl-4-propan-2-yl-5-(3,5,6-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraen-8-yl)-7,8-dihydro-6H-cyclohepta[b]thiophen-2-yl]cyclohexyl]-3-methylazetidin-3-ol
CID 167511164
5-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-methyl-4-propan-2-yl-2-spiro[3.3]heptan-2-yl-6H-thieno[2,3-b]pyrrole
CID 167679677
5-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-methyl-2-piperidin-3-yl-4-propan-2-yl-6H-thieno[2,3-b]pyrrole
CID 167217305
2-cyclohexyl-3-methyl-5-(8-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-4-propan-2-yl-6H-thieno[2,3-b]pyrrole
CID 167700981
4-[4-[3-methyl-5-(8-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-4-propan-2-yl-6H-thieno[2,3-b]pyrrol-2-yl]piperidin-1-yl]thiane 1,1-dioxide
CID 166052629
2-[(3R,5S)-3-[5-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-methyl-4-propan-2-yl-6H-thieno[2,3-b]pyrrol-2-yl]-6-azabicyclo[3.2.2]nonan-6-yl]acetamide
CID 167217489

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-[4-[3-methyl-4-propan-2-yl-5-(3,5,6-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraen-8-yl)-6H-thieno[2,3-b]pyrrol-2-yl]cyclohexyl]azetidin-3-ol?
The IUPAC name of 3-methyl-1-[4-[3-methyl-4-propan-2-yl-5-(3,5,6-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraen-8-yl)-6H-thieno[2,3-b]pyrrol-2-yl]cyclohexyl]azetidin-3-ol (CID 167511315) is 3-methyl-1-[4-[3-methyl-4-propan-2-yl-5-(3,5,6-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraen-8-yl)-6H-thieno[2,3-b]pyrrol-2-yl]cyclohexyl]azetidin-3-ol.
What is the SMILES notation for 3-methyl-1-[4-[3-methyl-4-propan-2-yl-5-(3,5,6-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraen-8-yl)-6H-thieno[2,3-b]pyrrol-2-yl]cyclohexyl]azetidin-3-ol?
The canonical SMILES for 3-methyl-1-[4-[3-methyl-4-propan-2-yl-5-(3,5,6-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraen-8-yl)-6H-thieno[2,3-b]pyrrol-2-yl]cyclohexyl]azetidin-3-ol is Cc1c(C2CCC(N3CC(C)(O)C3)CC2)sc2[nH]c(-c3cn4ncnc4c4c3CCC4)c(C(C)C)c12.
What is the InChIKey of 3-methyl-1-[4-[3-methyl-4-propan-2-yl-5-(3,5,6-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraen-8-yl)-6H-thieno[2,3-b]pyrrol-2-yl]cyclohexyl]azetidin-3-ol?
The InChIKey is HBUZHJIOIIWTJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37N5OS/c1-16(2)23-24-17(3)26(18-8-10-19(11-9-18)33-13-29(4,35)14-33)36-28(24)32-25(23)22-12-34-27(30-15-31-34)21-7-5-6-20(21)22/h12,15-16,18-19,32,35H,5-11,13-14H2,1-4H3.
What are the key properties of 3-methyl-1-[4-[3-methyl-4-propan-2-yl-5-(3,5,6-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraen-8-yl)-6H-thieno[2,3-b]pyrrol-2-yl]cyclohexyl]azetidin-3-ol?
3-methyl-1-[4-[3-methyl-4-propan-2-yl-5-(3,5,6-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraen-8-yl)-6H-thieno[2,3-b]pyrrol-2-yl]cyclohexyl]azetidin-3-ol has a molecular weight of 503.72 g/mol, XLogP of 5.95, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-[4-[3-methyl-4-propan-2-yl-5-(3,5,6-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraen-8-yl)-6H-thieno[2,3-b]pyrrol-2-yl]cyclohexyl]azetidin-3-ol is sourced from PubChem (CID 167511315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).