tert-butyl 7-[tert-butyl(dimethyl)silyl]oxy-9-[5-(2-cyclopentylacetyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]-3,9-diazabicyclo[3.3.1]nonane-3-carboxylate

C31H52N4O4SSi — CID 170947377

IUPACtert-butyl 7-[tert-butyl(dimethyl)silyl]oxy-9-[5-(2-cyclopentylacetyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]-3,9-diazabicyclo[3.3.1]nonane-3-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2CC(O[Si](C)(C)C(C)(C)C)CC(C1)N2c1nc2c(s1)CN(C(=O)CC1CCCC1)CC2
InChIInChI=1S/C31H52N4O4SSi/c1-30(2,3)38-29(37)34-18-22-16-24(39-41(7,8)31(4,5)6)17-23(19-34)35(22)28-32-25-13-14-33(20-26(25)40-28)27(36)15-21-11-9-10-12-21/h21-24H,9-20H2,1-8H3
InChIKeyDLJJOZWAHWMHCS-UHFFFAOYSA-N
MW604.93 g/mol
LogP6.59
Rot. Bonds5

About tert-butyl 7-[tert-butyl(dimethyl)silyl]oxy-9-[5-(2-cyclopentylacetyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]-3,9-diazabicyclo[3.3.1]nonane-3-carboxylate

tert-butyl 7-[tert-butyl(dimethyl)silyl]oxy-9-[5-(2-cyclopentylacetyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]-3,9-diazabicyclo[3.3.1]nonane-3-carboxylate (PubChem CID 170947377) has the molecular formula C31H52N4O4SSi and a molecular weight of 604.93 g/mol. Its IUPAC name is tert-butyl 7-[tert-butyl(dimethyl)silyl]oxy-9-[5-(2-cyclopentylacetyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]-3,9-diazabicyclo[3.3.1]nonane-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 7-[tert-butyl(dimethyl)silyl]oxy-9-[5-(2-cyclopentylacetyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]-3,9-diazabicyclo[3.3.1]nonane-3-carboxylate
PubChem CID170947377
Molecular FormulaC31H52N4O4SSi
Molecular Weight604.93 g/mol
Exact Mass604.35
IUPAC Nametert-butyl 7-[tert-butyl(dimethyl)silyl]oxy-9-[5-(2-cyclopentylacetyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]-3,9-diazabicyclo[3.3.1]nonane-3-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2CC(O[Si](C)(C)C(C)(C)C)CC(C1)N2c1nc2c(s1)CN(C(=O)CC1CCCC1)CC2
InChIInChI=1S/C31H52N4O4SSi/c1-30(2,3)38-29(37)34-18-22-16-24(39-41(7,8)31(4,5)6)17-23(19-34)35(22)28-32-25-13-14-33(20-26(25)40-28)27(36)15-21-11-9-10-12-21/h21-24H,9-20H2,1-8H3
InChIKeyDLJJOZWAHWMHCS-UHFFFAOYSA-N
XLogP6.59
TPSA75.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.93
LogP ≤ 56.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze tert-butyl 7-[tert-butyl(dimethyl)silyl]oxy-9-[5-(2-cyclopentylacetyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]-3,9-diazabicyclo[3.3.1]nonane-3-carboxylate with MolForge

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Related Compounds

1-(2-bromo-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl)-2-cyclopentylethanone
CID 170947205
tert-butyl 8-[5-[2-(4,4-difluorocyclohexyl)acetyl]-7,7-dimethyl-4,6-dihydro-[1,3]thiazolo[5,4-c]pyridin-2-yl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate
CID 170947556
tert-butyl 4-[6-(2-cyclopentylacetyl)-7,8-dihydro-5H-1,6-naphthyridin-2-yl]piperidine-1-carboxylate
CID 170947691
tert-butyl 8-(4,5,6,7-tetrahydro-[1,3]thiazolo[4,5-c]pyridin-2-yl)-3,8-diazabicyclo[3.2.1]octane-3-carboxylate
CID 170947615
tert-butyl 9-benzyl-7-[tert-butyl(dimethyl)silyl]oxy-3,9-diazabicyclo[3.3.1]nonane-3-carboxylate
CID 170947422
2-cyclopentyloxy-1-[2-(3,8-diazabicyclo[3.2.1]octan-8-yl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]ethanone
CID 170947553
tert-butyl 3-[tert-butyl(dimethyl)silyl]oxypiperidine-1-carboxylate
CID 174041768
tert-butyl (2S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2-formylpiperidine-1-carboxylate
CID 170939046
tert-butyl (2R)-4-[tert-butyl(dimethyl)silyl]oxy-2-formylpiperidine-1-carboxylate
CID 174195504
tert-butyl 2-(propan-2-ylamino)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-5-carboxylate
CID 62956988
tert-butyl (2R)-4-[tert-butyl(dimethyl)silyl]oxy-2-formylpyrrolidine-1-carboxylate
CID 174257287
5-O-tert-butyl 2-O-methyl 6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2,5-dicarboxylate
CID 68644038

Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-[tert-butyl(dimethyl)silyl]oxy-9-[5-(2-cyclopentylacetyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]-3,9-diazabicyclo[3.3.1]nonane-3-carboxylate?
The IUPAC name of tert-butyl 7-[tert-butyl(dimethyl)silyl]oxy-9-[5-(2-cyclopentylacetyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]-3,9-diazabicyclo[3.3.1]nonane-3-carboxylate (CID 170947377) is tert-butyl 7-[tert-butyl(dimethyl)silyl]oxy-9-[5-(2-cyclopentylacetyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]-3,9-diazabicyclo[3.3.1]nonane-3-carboxylate.
What is the SMILES notation for tert-butyl 7-[tert-butyl(dimethyl)silyl]oxy-9-[5-(2-cyclopentylacetyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]-3,9-diazabicyclo[3.3.1]nonane-3-carboxylate?
The canonical SMILES for tert-butyl 7-[tert-butyl(dimethyl)silyl]oxy-9-[5-(2-cyclopentylacetyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]-3,9-diazabicyclo[3.3.1]nonane-3-carboxylate is CC(C)(C)OC(=O)N1CC2CC(O[Si](C)(C)C(C)(C)C)CC(C1)N2c1nc2c(s1)CN(C(=O)CC1CCCC1)CC2.
What is the InChIKey of tert-butyl 7-[tert-butyl(dimethyl)silyl]oxy-9-[5-(2-cyclopentylacetyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]-3,9-diazabicyclo[3.3.1]nonane-3-carboxylate?
The InChIKey is DLJJOZWAHWMHCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H52N4O4SSi/c1-30(2,3)38-29(37)34-18-22-16-24(39-41(7,8)31(4,5)6)17-23(19-34)35(22)28-32-25-13-14-33(20-26(25)40-28)27(36)15-21-11-9-10-12-21/h21-24H,9-20H2,1-8H3.
What are the key properties of tert-butyl 7-[tert-butyl(dimethyl)silyl]oxy-9-[5-(2-cyclopentylacetyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]-3,9-diazabicyclo[3.3.1]nonane-3-carboxylate?
tert-butyl 7-[tert-butyl(dimethyl)silyl]oxy-9-[5-(2-cyclopentylacetyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]-3,9-diazabicyclo[3.3.1]nonane-3-carboxylate has a molecular weight of 604.93 g/mol, XLogP of 6.59, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 7-[tert-butyl(dimethyl)silyl]oxy-9-[5-(2-cyclopentylacetyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]-3,9-diazabicyclo[3.3.1]nonane-3-carboxylate is sourced from PubChem (CID 170947377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).