tert-butyl (3aR,4S,6R,6aS)-2'-(3-bromo-2-chloroquinolin-7-yl)-6-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethylspiro[3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxole-4,4'-pyrrolidine]-1'-carboxylate

C31H32BrCl2N5O4 — CID 155159082

IUPACtert-butyl (3aR,4S,6R,6aS)-2'-(3-bromo-2-chloroquinolin-7-yl)-6-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethylspiro[3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxole-4,4'-pyrrolidine]-1'-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@]2(CC1c1ccc3cc(Br)c(Cl)nc3c1)C[C@@H](n1ccc3c(Cl)ncnc31)[C@@H]1OC(C)(C)O[C@@H]12
InChIInChI=1S/C31H32BrCl2N5O4/c1-29(2,3)43-28(40)39-14-31(12-21(39)17-7-6-16-10-19(32)26(34)37-20(16)11-17)13-22(23-24(31)42-30(4,5)41-23)38-9-8-18-25(33)35-15-36-27(18)38/h6-11,15,21-24H,12-14H2,1-5H3/t21?,22-,23+,24+,31+/m1/s1
InChIKeyBVHDSGPAIUHGPA-JMJIHDLQSA-N
MW689.44 g/mol
LogP7.88
Rot. Bonds2

About tert-butyl (3aR,4S,6R,6aS)-2'-(3-bromo-2-chloroquinolin-7-yl)-6-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethylspiro[3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxole-4,4'-pyrrolidine]-1'-carboxylate

tert-butyl (3aR,4S,6R,6aS)-2'-(3-bromo-2-chloroquinolin-7-yl)-6-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethylspiro[3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxole-4,4'-pyrrolidine]-1'-carboxylate (PubChem CID 155159082) has the molecular formula C31H32BrCl2N5O4 and a molecular weight of 689.44 g/mol. Its IUPAC name is tert-butyl (3aR,4S,6R,6aS)-2'-(3-bromo-2-chloroquinolin-7-yl)-6-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethylspiro[3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxole-4,4'-pyrrolidine]-1'-carboxylate.

Molecular Properties

Compound Nametert-butyl (3aR,4S,6R,6aS)-2'-(3-bromo-2-chloroquinolin-7-yl)-6-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethylspiro[3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxole-4,4'-pyrrolidine]-1'-carboxylate
PubChem CID155159082
Molecular FormulaC31H32BrCl2N5O4
Molecular Weight689.44 g/mol
Exact Mass687.10
IUPAC Nametert-butyl (3aR,4S,6R,6aS)-2'-(3-bromo-2-chloroquinolin-7-yl)-6-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethylspiro[3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxole-4,4'-pyrrolidine]-1'-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@]2(CC1c1ccc3cc(Br)c(Cl)nc3c1)C[C@@H](n1ccc3c(Cl)ncnc31)[C@@H]1OC(C)(C)O[C@@H]12
InChIInChI=1S/C31H32BrCl2N5O4/c1-29(2,3)43-28(40)39-14-31(12-21(39)17-7-6-16-10-19(32)26(34)37-20(16)11-17)13-22(23-24(31)42-30(4,5)41-23)38-9-8-18-25(33)35-15-36-27(18)38/h6-11,15,21-24H,12-14H2,1-5H3/t21?,22-,23+,24+,31+/m1/s1
InChIKeyBVHDSGPAIUHGPA-JMJIHDLQSA-N
XLogP7.88
TPSA91.60 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500689.44
LogP ≤ 57.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze tert-butyl (3aR,4S,6R,6aS)-2'-(3-bromo-2-chloroquinolin-7-yl)-6-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethylspiro[3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxole-4,4'-pyrrolidine]-1'-carboxylate with MolForge

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Related Compounds

tert-butyl N-[[(3aR,4S,6R,6aS)-6-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-4-prop-2-enyl-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-4-yl]methyl]carbamate
CID 155158921
7-[(3aR,6R,6aS)-4,4-diethyl-2,2-dimethyl-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-6-yl]-4-chloropyrrolo[2,3-d]pyrimidine
CID 165109181
7-[[(3aR,6R,6aS)-6-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethylspiro[3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxole-4,3'-cyclobutane]-1'-yl]methyl]-3-bromoquinolin-2-amine
CID 155334533
3-[(3-bromo-2-chloroquinolin-7-yl)methyl]-7-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2-oxaspiro[4.4]nonane-8,9-diol
CID 155158370
3-[(3-bromo-2-chloroquinolin-7-yl)methyl]-7-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2-azaspiro[4.4]nonane-8,9-diol
CID 155158394
(3S,5R,7R,8S,9R)-7-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3-(3-bromo-2-chloroquinolin-7-yl)-2-oxaspiro[4.4]nonane-8,9-diol
CID 155158357
(3R,5R,7R,8S,9R)-3-(2-aminoquinolin-7-yl)-7-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2-oxaspiro[4.4]nonane-8,9-diol;(3R,5R,7R,8S,9R)-3-(2-aminoquinolin-7-yl)-7-pyrrolo[2,3-d]pyrimidin-7-yl-2-oxaspiro[4.4]nonane-8,9-diol;benzyl N-[7-[(2'R,3aR,4R,6R,6aS)-6-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethylspiro[3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxole-4,4'-oxolane]-2'-yl]-3-bromoquinolin-2-yl]-N-[(4-methoxyphenyl)methyl]carbamate
CID 165002121
tert-butyl 1-[[(3aS,4R,6R,6aR)-4-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]methyl]-1,8-diazaspiro[4.5]decane-8-carboxylate
CID 130418736
(2R,3S,4R,5S,8S)-8-(2-amino-3-bromoquinolin-7-yl)-2-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)spiro[4.4]nonane-3,4-diol
CID 155158365
tert-butyl 4-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)piperidine-1-carboxylate
CID 58270310
tert-butyl 4-[[(3aS,4R,6S,6aR)-4-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]methyl]-8-azaspiro[4.5]dec-3-ene-8-carboxylate
CID 155122231
7-[(3aS,4R,6R,6aR)-2,2-dimethyl-6-naphthalen-2-yl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]-4-chloropyrrolo[2,3-d]pyrimidine
CID 167461339

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3aR,4S,6R,6aS)-2'-(3-bromo-2-chloroquinolin-7-yl)-6-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethylspiro[3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxole-4,4'-pyrrolidine]-1'-carboxylate?
The IUPAC name of tert-butyl (3aR,4S,6R,6aS)-2'-(3-bromo-2-chloroquinolin-7-yl)-6-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethylspiro[3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxole-4,4'-pyrrolidine]-1'-carboxylate (CID 155159082) is tert-butyl (3aR,4S,6R,6aS)-2'-(3-bromo-2-chloroquinolin-7-yl)-6-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethylspiro[3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxole-4,4'-pyrrolidine]-1'-carboxylate.
What is the SMILES notation for tert-butyl (3aR,4S,6R,6aS)-2'-(3-bromo-2-chloroquinolin-7-yl)-6-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethylspiro[3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxole-4,4'-pyrrolidine]-1'-carboxylate?
The canonical SMILES for tert-butyl (3aR,4S,6R,6aS)-2'-(3-bromo-2-chloroquinolin-7-yl)-6-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethylspiro[3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxole-4,4'-pyrrolidine]-1'-carboxylate is CC(C)(C)OC(=O)N1C[C@]2(CC1c1ccc3cc(Br)c(Cl)nc3c1)C[C@@H](n1ccc3c(Cl)ncnc31)[C@@H]1OC(C)(C)O[C@@H]12.
What is the InChIKey of tert-butyl (3aR,4S,6R,6aS)-2'-(3-bromo-2-chloroquinolin-7-yl)-6-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethylspiro[3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxole-4,4'-pyrrolidine]-1'-carboxylate?
The InChIKey is BVHDSGPAIUHGPA-JMJIHDLQSA-N. The full InChI is InChI=1S/C31H32BrCl2N5O4/c1-29(2,3)43-28(40)39-14-31(12-21(39)17-7-6-16-10-19(32)26(34)37-20(16)11-17)13-22(23-24(31)42-30(4,5)41-23)38-9-8-18-25(33)35-15-36-27(18)38/h6-11,15,21-24H,12-14H2,1-5H3/t21?,22-,23+,24+,31+/m1/s1.
What are the key properties of tert-butyl (3aR,4S,6R,6aS)-2'-(3-bromo-2-chloroquinolin-7-yl)-6-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethylspiro[3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxole-4,4'-pyrrolidine]-1'-carboxylate?
tert-butyl (3aR,4S,6R,6aS)-2'-(3-bromo-2-chloroquinolin-7-yl)-6-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethylspiro[3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxole-4,4'-pyrrolidine]-1'-carboxylate has a molecular weight of 689.44 g/mol, XLogP of 7.88, 2 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3aR,4S,6R,6aS)-2'-(3-bromo-2-chloroquinolin-7-yl)-6-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethylspiro[3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxole-4,4'-pyrrolidine]-1'-carboxylate is sourced from PubChem (CID 155159082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).