tert-butyl (1R,2S,5S)-2-[4-[6-chloro-3-[[1-(1-cyclopropylcyclopropanecarbonyl)-4-hydroxypiperidin-4-yl]methyl]-4-oxopyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-8-oxa-3-azabicyclo[3.2.1]octane-3-carboxylate

C36H44ClN5O6 — CID 172557694

IUPACtert-butyl (1R,2S,5S)-2-[4-[6-chloro-3-[[1-(1-cyclopropylcyclopropanecarbonyl)-4-hydroxypiperidin-4-yl]methyl]-4-oxopyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-8-oxa-3-azabicyclo[3.2.1]octane-3-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H]2CC[C@@H](O2)[C@@H]1c1ccc(-n2c(Cl)cc3c(=O)n(CC4(O)CCN(C(=O)C5(C6CC6)CC5)CC4)cnc32)cc1
InChIInChI=1S/C36H44ClN5O6/c1-34(2,3)48-33(45)41-19-25-10-11-27(47-25)29(41)22-4-8-24(9-5-22)42-28(37)18-26-30(42)38-21-40(31(26)43)20-35(46)14-16-39(17-15-35)32(44)36(12-13-36)23-6-7-23/h4-5,8-9,18,21,23,25,27,29,46H,6-7,10-17,19-20H2,1-3H3/t25-,27+,29-/m0/s1
InChIKeyYKYJQAKKPWZJBD-BUAQGSAMSA-N
MW678.23 g/mol
LogP5.22
Rot. Bonds6

About tert-butyl (1R,2S,5S)-2-[4-[6-chloro-3-[[1-(1-cyclopropylcyclopropanecarbonyl)-4-hydroxypiperidin-4-yl]methyl]-4-oxopyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-8-oxa-3-azabicyclo[3.2.1]octane-3-carboxylate

tert-butyl (1R,2S,5S)-2-[4-[6-chloro-3-[[1-(1-cyclopropylcyclopropanecarbonyl)-4-hydroxypiperidin-4-yl]methyl]-4-oxopyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-8-oxa-3-azabicyclo[3.2.1]octane-3-carboxylate (PubChem CID 172557694) has the molecular formula C36H44ClN5O6 and a molecular weight of 678.23 g/mol. Its IUPAC name is tert-butyl (1R,2S,5S)-2-[4-[6-chloro-3-[[1-(1-cyclopropylcyclopropanecarbonyl)-4-hydroxypiperidin-4-yl]methyl]-4-oxopyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-8-oxa-3-azabicyclo[3.2.1]octane-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (1R,2S,5S)-2-[4-[6-chloro-3-[[1-(1-cyclopropylcyclopropanecarbonyl)-4-hydroxypiperidin-4-yl]methyl]-4-oxopyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-8-oxa-3-azabicyclo[3.2.1]octane-3-carboxylate
PubChem CID172557694
Molecular FormulaC36H44ClN5O6
Molecular Weight678.23 g/mol
Exact Mass677.30
IUPAC Nametert-butyl (1R,2S,5S)-2-[4-[6-chloro-3-[[1-(1-cyclopropylcyclopropanecarbonyl)-4-hydroxypiperidin-4-yl]methyl]-4-oxopyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-8-oxa-3-azabicyclo[3.2.1]octane-3-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H]2CC[C@@H](O2)[C@@H]1c1ccc(-n2c(Cl)cc3c(=O)n(CC4(O)CCN(C(=O)C5(C6CC6)CC5)CC4)cnc32)cc1
InChIInChI=1S/C36H44ClN5O6/c1-34(2,3)48-33(45)41-19-25-10-11-27(47-25)29(41)22-4-8-24(9-5-22)42-28(37)18-26-30(42)38-21-40(31(26)43)20-35(46)14-16-39(17-15-35)32(44)36(12-13-36)23-6-7-23/h4-5,8-9,18,21,23,25,27,29,46H,6-7,10-17,19-20H2,1-3H3/t25-,27+,29-/m0/s1
InChIKeyYKYJQAKKPWZJBD-BUAQGSAMSA-N
XLogP5.22
TPSA119.13 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500678.23
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze tert-butyl (1R,2S,5S)-2-[4-[6-chloro-3-[[1-(1-cyclopropylcyclopropanecarbonyl)-4-hydroxypiperidin-4-yl]methyl]-4-oxopyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-8-oxa-3-azabicyclo[3.2.1]octane-3-carboxylate with MolForge

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Related Compounds

tert-butyl (3S)-3-[4-[6-chloro-3-[[1-(1-cyclopropylcyclopropanecarbonyl)-4-hydroxypiperidin-4-yl]methyl]-4-oxopyrrolo[2,3-d]pyrimidin-7-yl]phenyl]morpholine-4-carboxylate
CID 172557636
tert-butyl (2S,5S)-5-[4-[6-chloro-3-[[1-(4-chlorobenzoyl)-4-hydroxypiperidin-4-yl]methyl]-4-oxopyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-2-methylmorpholine-4-carboxylate
CID 168992843
tert-butyl (1R,2S,5S)-2-[4-(6-chloro-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)phenyl]-8-oxa-3-azabicyclo[3.2.1]octane-3-carboxylate
CID 168992871
6-chloro-3-[[1-(1-cyclopropylcyclopropanecarbonyl)-4-hydroxypiperidin-4-yl]methyl]-7-[4-(5-oxa-8-azaspiro[3.5]nonan-7-yl)phenyl]pyrrolo[2,3-d]pyrimidin-4-one
CID 168993083
6-chloro-3-[[1-(1-cyclopropylcyclopropanecarbonyl)-4-hydroxypiperidin-4-yl]methyl]-7-[4-[(7R)-5-oxa-8-azaspiro[3.5]nonan-7-yl]phenyl]pyrrolo[2,3-d]pyrimidin-4-one
CID 176511562
tert-butyl (2R,5S)-5-[4-[6-chloro-3-[[1-(4-cyclopropylbenzoyl)-4-hydroxypiperidin-4-yl]methyl]-4-oxopyrrolo[2,3-d]pyrimidin-7-yl]-2-methylphenyl]-2-methylmorpholine-4-carboxylate
CID 168993244
tert-butyl (5S)-5-[4-[6-chloro-3-[[1-(4-chlorobenzoyl)-4-hydroxypiperidin-4-yl]methyl]-4-oxopyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-2,2-dimethylmorpholine-4-carboxylate
CID 168993230
tert-butyl (2S,5R)-5-[4-[6-chloro-3-[[1-(2,4-dimethylbenzoyl)-4-hydroxypiperidin-4-yl]methyl]-4-oxopyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-2-methylmorpholine-4-carboxylate
CID 168992984
tert-butyl (2S,5R)-5-[4-[6-chloro-3-[[4-hydroxy-1-[(3R)-4,4,4-trifluoro-3-phenylbutanoyl]piperidin-4-yl]methyl]-4-oxopyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-2-methylmorpholine-4-carboxylate
CID 172557676
6-chloro-3-[[1-(4-chlorobenzoyl)-4-hydroxypiperidin-4-yl]methyl]-7-[4-[(1S,2R,5R)-8-oxa-3-azabicyclo[3.2.1]octan-2-yl]phenyl]pyrrolo[2,3-d]pyrimidin-4-one
CID 168992862
6-chloro-7-(2,2-dideuterio-1,3-benzodioxol-5-yl)-3-[[4-hydroxy-1-(1-methylcyclopropanecarbonyl)piperidin-4-yl]methyl]pyrrolo[2,3-d]pyrimidin-4-one
CID 153425132
CID 174021264
CID 174021264

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1R,2S,5S)-2-[4-[6-chloro-3-[[1-(1-cyclopropylcyclopropanecarbonyl)-4-hydroxypiperidin-4-yl]methyl]-4-oxopyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-8-oxa-3-azabicyclo[3.2.1]octane-3-carboxylate?
The IUPAC name of tert-butyl (1R,2S,5S)-2-[4-[6-chloro-3-[[1-(1-cyclopropylcyclopropanecarbonyl)-4-hydroxypiperidin-4-yl]methyl]-4-oxopyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-8-oxa-3-azabicyclo[3.2.1]octane-3-carboxylate (CID 172557694) is tert-butyl (1R,2S,5S)-2-[4-[6-chloro-3-[[1-(1-cyclopropylcyclopropanecarbonyl)-4-hydroxypiperidin-4-yl]methyl]-4-oxopyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-8-oxa-3-azabicyclo[3.2.1]octane-3-carboxylate.
What is the SMILES notation for tert-butyl (1R,2S,5S)-2-[4-[6-chloro-3-[[1-(1-cyclopropylcyclopropanecarbonyl)-4-hydroxypiperidin-4-yl]methyl]-4-oxopyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-8-oxa-3-azabicyclo[3.2.1]octane-3-carboxylate?
The canonical SMILES for tert-butyl (1R,2S,5S)-2-[4-[6-chloro-3-[[1-(1-cyclopropylcyclopropanecarbonyl)-4-hydroxypiperidin-4-yl]methyl]-4-oxopyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-8-oxa-3-azabicyclo[3.2.1]octane-3-carboxylate is CC(C)(C)OC(=O)N1C[C@@H]2CC[C@@H](O2)[C@@H]1c1ccc(-n2c(Cl)cc3c(=O)n(CC4(O)CCN(C(=O)C5(C6CC6)CC5)CC4)cnc32)cc1.
What is the InChIKey of tert-butyl (1R,2S,5S)-2-[4-[6-chloro-3-[[1-(1-cyclopropylcyclopropanecarbonyl)-4-hydroxypiperidin-4-yl]methyl]-4-oxopyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-8-oxa-3-azabicyclo[3.2.1]octane-3-carboxylate?
The InChIKey is YKYJQAKKPWZJBD-BUAQGSAMSA-N. The full InChI is InChI=1S/C36H44ClN5O6/c1-34(2,3)48-33(45)41-19-25-10-11-27(47-25)29(41)22-4-8-24(9-5-22)42-28(37)18-26-30(42)38-21-40(31(26)43)20-35(46)14-16-39(17-15-35)32(44)36(12-13-36)23-6-7-23/h4-5,8-9,18,21,23,25,27,29,46H,6-7,10-17,19-20H2,1-3H3/t25-,27+,29-/m0/s1.
What are the key properties of tert-butyl (1R,2S,5S)-2-[4-[6-chloro-3-[[1-(1-cyclopropylcyclopropanecarbonyl)-4-hydroxypiperidin-4-yl]methyl]-4-oxopyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-8-oxa-3-azabicyclo[3.2.1]octane-3-carboxylate?
tert-butyl (1R,2S,5S)-2-[4-[6-chloro-3-[[1-(1-cyclopropylcyclopropanecarbonyl)-4-hydroxypiperidin-4-yl]methyl]-4-oxopyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-8-oxa-3-azabicyclo[3.2.1]octane-3-carboxylate has a molecular weight of 678.23 g/mol, XLogP of 5.22, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1R,2S,5S)-2-[4-[6-chloro-3-[[1-(1-cyclopropylcyclopropanecarbonyl)-4-hydroxypiperidin-4-yl]methyl]-4-oxopyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-8-oxa-3-azabicyclo[3.2.1]octane-3-carboxylate is sourced from PubChem (CID 172557694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).