[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

C29H36N6O2S — CID 167511289

IUPAC[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
SMILESCc1c(C2CCN(C(=O)[C@H]3COCCN3)CC2)sc2[nH]c(-c3cn4ncnc4c4c3CCC4)c(C(C)C)c12
InChIInChI=1S/C29H36N6O2S/c1-16(2)23-24-17(3)26(18-7-10-34(11-8-18)29(36)22-14-37-12-9-30-22)38-28(24)33-25(23)21-13-35-27(31-15-32-35)20-6-4-5-19(20)21/h13,15-16,18,22,30,33H,4-12,14H2,1-3H3/t22-/m1/s1
InChIKeyWWQZZWSKWVJNBM-JOCHJYFZSA-N
MW532.71 g/mol
LogP4.55
Rot. Bonds4

About [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

[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 (PubChem CID 167511289) has the molecular formula C29H36N6O2S and a molecular weight of 532.71 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID167511289
Molecular FormulaC29H36N6O2S
Molecular Weight532.71 g/mol
Exact Mass532.26
IUPAC Name[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
SMILESCc1c(C2CCN(C(=O)[C@H]3COCCN3)CC2)sc2[nH]c(-c3cn4ncnc4c4c3CCC4)c(C(C)C)c12
InChIInChI=1S/C29H36N6O2S/c1-16(2)23-24-17(3)26(18-7-10-34(11-8-18)29(36)22-14-37-12-9-30-22)38-28(24)33-25(23)21-13-35-27(31-15-32-35)20-6-4-5-19(20)21/h13,15-16,18,22,30,33H,4-12,14H2,1-3H3/t22-/m1/s1
InChIKeyWWQZZWSKWVJNBM-JOCHJYFZSA-N
XLogP4.55
TPSA87.55 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.71
LogP ≤ 54.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze [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 with MolForge

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Related Compounds

[4-[3-methyl-5-(4-methyl-3,5,6-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraen-8-yl)-4-propan-2-yl-6H-thieno[2,3-b]pyrrol-2-yl]piperidin-1-yl]-[(3R)-4-methylmorpholin-3-yl]methanone
CID 170193037
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
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
[7-[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]-2-azaspiro[3.5]nonan-2-yl]-[(2S)-pyrrolidin-2-yl]methanone
CID 166052628
[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]-piperazin-1-ylmethanone
CID 166052684
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
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
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-bromo-1,1-difluoroethane;[8-(2,2-difluoroethyl)-5-oxa-8-azaspiro[3.5]nonan-2-yl]-[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]piperidin-1-yl]methanone;[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]piperidin-1-yl]-(5-oxa-8-azaspiro[3.5]nonan-2-yl)methanone
CID 167660318
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)-2-[4-[(3R)-3-fluoropyrrolidin-1-yl]cyclohexyl]-3-methyl-4-propan-2-yl-6H-thieno[2,3-b]pyrrole
CID 166052423
tert-butyl 4-[3-methyl-5-(4-methyl-11-oxa-3,5,6-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraen-8-yl)-4-propan-2-yl-6H-thieno[2,3-b]pyrrol-2-yl]piperidine-1-carboxylate
CID 167511295

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is Cc1c(C2CCN(C(=O)[C@H]3COCCN3)CC2)sc2[nH]c(-c3cn4ncnc4c4c3CCC4)c(C(C)C)c12.
What is the InChIKey of [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?
The InChIKey is WWQZZWSKWVJNBM-JOCHJYFZSA-N. The full InChI is InChI=1S/C29H36N6O2S/c1-16(2)23-24-17(3)26(18-7-10-34(11-8-18)29(36)22-14-37-12-9-30-22)38-28(24)33-25(23)21-13-35-27(31-15-32-35)20-6-4-5-19(20)21/h13,15-16,18,22,30,33H,4-12,14H2,1-3H3/t22-/m1/s1.
What are the key properties of [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?
[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 has a molecular weight of 532.71 g/mol, XLogP of 4.55, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 167511289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).