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

C29H37N5O3S — CID 167511295

IUPACtert-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
SMILESCc1nc2c3c(c(-c4[nH]c5sc(C6CCN(C(=O)OC(C)(C)C)CC6)c(C)c5c4C(C)C)cn2n1)COC3
InChIInChI=1S/C29H37N5O3S/c1-15(2)22-23-16(3)25(18-8-10-33(11-9-18)28(35)37-29(5,6)7)38-27(23)31-24(22)19-12-34-26(30-17(4)32-34)21-14-36-13-20(19)21/h12,15,18,31H,8-11,13-14H2,1-7H3
InChIKeyNQESHBLYWNWPMH-UHFFFAOYSA-N
MW535.71 g/mol
LogP6.82
Rot. Bonds3

About 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

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 (PubChem CID 167511295) has the molecular formula C29H37N5O3S and a molecular weight of 535.71 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID167511295
Molecular FormulaC29H37N5O3S
Molecular Weight535.71 g/mol
Exact Mass535.26
IUPAC Nametert-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
SMILESCc1nc2c3c(c(-c4[nH]c5sc(C6CCN(C(=O)OC(C)(C)C)CC6)c(C)c5c4C(C)C)cn2n1)COC3
InChIInChI=1S/C29H37N5O3S/c1-15(2)22-23-16(3)25(18-8-10-33(11-9-18)28(35)37-29(5,6)7)38-27(23)31-24(22)19-12-34-26(30-17(4)32-34)21-14-36-13-20(19)21/h12,15,18,31H,8-11,13-14H2,1-7H3
InChIKeyNQESHBLYWNWPMH-UHFFFAOYSA-N
XLogP6.82
TPSA84.75 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.71
LogP ≤ 56.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 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 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
[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
tert-butyl 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]-1-oxa-8-azaspiro[4.5]dec-3-ene-8-carboxylate
CID 166052672
tert-butyl 3-(difluoromethyl)-5-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-4-propan-2-ylthieno[2,3-b]pyrrole-6-carboxylate
CID 167236835
[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
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
tert-butyl 2-[(4R,5R)-5-[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]-2-azabicyclo[2.2.1]heptan-2-yl]acetate;N-cyclopropyl-2-[(4R,5R)-5-[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]-2-azabicyclo[2.2.1]heptan-2-yl]acetamide;2-[(4R,5R)-5-[5-(2,8-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]-2-azabicyclo[2.2.1]heptan-2-yl]acetamide;2-[(4R,5S)-5-[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]-2-azabicyclo[2.2.1]heptan-2-yl]acetamide;2-[(4R,5R)-5-[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]-2-azabicyclo[2.2.1]heptan-2-yl]acetic acid;2-[(4R,5R)-5-[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]-2-azabicyclo[2.2.1]heptan-2-yl]-N,N-dimethylacetamide;2-[(4R,5R)-5-[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]-2-azabicyclo[2.2.1]heptan-2-yl]-N-ethylacetamide;2-[(4R,5R)-5-[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]-2-azabicyclo[2.2.1]heptan-2-yl]-N-propan-2-ylacetamide;2-[(4R,5R)-5-[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-azabicyclo[2.2.1]heptan-2-yl]acetamide
CID 167695864
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
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
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
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
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1nc2c3c(c(-c4[nH]c5sc(C6CCN(C(=O)OC(C)(C)C)CC6)c(C)c5c4C(C)C)cn2n1)COC3.
What is the InChIKey of 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?
The InChIKey is NQESHBLYWNWPMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37N5O3S/c1-15(2)22-23-16(3)25(18-8-10-33(11-9-18)28(35)37-29(5,6)7)38-27(23)31-24(22)19-12-34-26(30-17(4)32-34)21-14-36-13-20(19)21/h12,15,18,31H,8-11,13-14H2,1-7H3.
What are the key properties of 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?
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 has a molecular weight of 535.71 g/mol, XLogP of 6.82, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 167511295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).